Articles citing FLEUR

The following list of articles citing FLEUR was semiautomatically generated from Google Scholar searches on "www.flapw.de" and on the new FLEUR Zenodo reference in January 2024.

Note: The list is incomplete as we require each search result to provide data according to a certain scheme. For some results this is not fulfilled. Furthermore, the titles of some articles are slightly damaged.

2023

Robin Hilgers et al., Application of batch learning for boosting high-throughput ab initio success rates and reducing computational effort required using data-driven processes, arXiv:2311.15430 (2023)
Viktor Christiansson et al., G W+ EDMFT investigation of Pr 1− x Sr x NiO 2 under pressure, Physical Review B 107, 045144 (2023)
Christian Rodenbücher et al., Gliding of conducting dislocations in SrTiO3 at room temperature: Why oxygen vacancies are strongly bound to the cores of dislocations, APL Materials 11 (2023)
Dongzhe Li et al., Tuning the magnetic interactions in van der Waals Fe 3 GeTe 2 heterostructures: A comparative study of ab initio methods, Physical Review B 107, 104428 (2023)
Yurii Prots et al., Crystal Structures and Twinning of RuBr3, Zeitschrift für anorganische und allgemeine Chemie 649, e202300140 (2023)
Dongzhe Li et al., Proposal for all-electrical skyrmion detection in van der Waals tunnel junctions, arXiv:2309.03828 (2023)
Adriano Di Pietro et al., Ab initio study of magneto-ionic mechanisms in ferromagnet/oxide multilayers, Physical Review B 107, 174413 (2023)
Sebastian Meyer et al., Spin-current driven Dzyaloshinskii-Moriya interaction in multiferroic BiFeO 3 from first principles, Physical Review B 108, 024403 (2023)
Iwona Lazar et al., The Electrodegradation Process in PZT Ceramics under Exposure to Cosmic Environmental Conditions, Molecules 28, 3652 (2023)
Sebastian Meyer et al., Engineering magnetic domain wall energies in multiferroic BiFeO $_3$ via epitaxial strain, arXiv:2311.13215 (2023)
Subhadip Pradhan et al., Vector-chirality driven topological phase transitions in noncollinear antiferromagnets and its impact on anomalous Hall effect, Communications Physics 6, 272 (2023)
Adithya Rajan et al., Revealing the higher-order spin nature of the Hall effect in non-collinear antiferromagnet $\mathrm {Mn_3Ni_ {0.35} Cu_ {0.65} N}$ , arXiv:2304.10747 (2023)
Viktor Christiansson et al., Self-screening corrections beyond the random-phase approximation: Applications to band gaps of semiconductors, Physical Review B 107, 125105 (2023)
Matteo Jugovac et al., Inducing Single Spin‐polarized Flat Bands in Monolayer Graphene, Advanced Materials, 2301441 (2023)
Johanna P Carbone et al., Magnetic properties of 4 f adatoms on graphene: Density functional theory investigations, Physical Review B 108, 174431 (2023)
Arnab Bose et al., Detection of long-range orbital-Hall torques, Physical Review B 107, 134423 (2023)
Felix Nickel et al., Exchange and Dzyaloshinskii-Moriya interaction in Rh/Co/Fe/Ir multilayers: Towards skyrmions in exchange-frustrated multilayers, Physical Review B 107, 174430 (2023)
Emanuele Bosoni et al., How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, Nature Reviews Physics, 1-14 (2023)
Mohammad Amirabbasi, Ab initio description of magnetic and critical properties of spin-glass pyrochlore NaSrMn2F7, AIP Advances 13 (2023)
Johanna P Carbone et al., Investigation of magnetic properties of $4 f$ -adatoms on graphene, arXiv:2309.15513 (2023)
Ning Mao et al., Ferroelectric higher-order topological insulator in two dimensions, Physical Review B 107, 045125 (2023)
Dongwook Go et al., Long-Range Orbital Torque by Momentum-Space Hotspots, Physical Review Letters 130, 246701 (2023)
Mara Gutzeit et al., Spontaneous square versus hexagonal nanoscale skyrmion lattices in Fe/Ir (111), Physical Review B 108, L060405 (2023)
Azize Koç et al., Quantum pathways of carrier and coherent phonon excitation in bismuth, Physical Review B 107, L180303 (2023)
Felix Nickel et al., Coupling of the triple-q state to the atomic lattice by anisotropic symmetric exchange, Physical Review B 108, L180411 (2023)
Stefan Rost et al., Efficient calculation of k-integrated electron energy loss spectra: Application to monolayers of MoS 2, hBN, and graphene, Physical Review B 107, 085132 (2023)
Paula M Weber et al., Evidence for a conical spin spiral state in the Mn triple layer on W (001): Spin-polarized scanning tunneling microscopy and first-principles calculations, Physical Review B 108, 134419 (2023)
Mohammad Amirabbasi et al., Lattice Distortions and Magnetic Interactions in Single-Layer VOCl, arXiv:2301.02548 (2023)
Souvik Paul et al., Tuning magnetic interactions of Co and 4 $d$ transition-metal atomic bilayers on Re (0001) via interface engineering, arXiv:2312.04409 (2023)
Tristan Heider et al., Geometry-Induced Spin Filtering in Photoemission Maps from WTe 2 Surface States, Physical Review Letters 130, 146401 (2023)
Viktor Christiansson et al., Quaternary borocarbides: a testbed for DFT for superconductors, arXiv:2310.03723 (2023)
Mara Gutzeit et al., Spontaneous square vs. hexagonal nanoscale skyrmion lattices in Fe/Ir (111), arXiv:2301.13851 (2023)
Y Venkateswara et al., FeRhCrSi: Spin semimetal with spin-valve behavior at room temperature, Physical Review B 107, L100401 (2023)
Xinzhe Wu et al., Advancing the distributed Multi-GPU ChASE library through algorithm optimization and NCCL library, Proceedings of the SC'23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis, 1688-1696 (2023)
Satyabrata Bera et al., Anomalous Hall effect induced by Berry curvature in the topological nodal-line van der Waals ferromagnet Fe 4 GeTe 2, Physical Review B 108, 115122 (2023)
Damiano Marian et al., Multi-scale simulations of two dimensional material based devices: the NanoTCAD ViDES suite, Journal of Computational Electronics, 1-11 (2023)
Oleg Rubel et al., Band unfolding with a general transformation matrix: from code implementation to interpretation of photoemission spectra, Computer Physics Communications, 108800 (2023)
Tun S Tan et al., High-temperature self-energy corrections to x-ray absorption spectra, Physical Review B 107, 115122 (2023)
T Adamantopoulos et al., Orbital Rashba effect as a platform for robust orbital photocurrents, arXiv:2303.04546 (2023)
M Merte et al., Photocurrents, inverse Faraday effect and photospin Hall effect in Mn $_2$ Au, arXiv:2303.04578 (2023)
Matthias Runge et al., Ultrafast carrier dynamics and symmetry reduction in bismuth by nonperturbative optical excitation in the terahertz range, Physical Review B 107, 245140 (2023)
Minh N Bui et al., Optical properties of MoSe $_2$ monolayer implanted with ultra-low energy Cr ions, arXiv:2304.10992 (2023)
Mohammad Amirabbasi et al., Orbital and magnetic ordering in single-layer FePS 3: A DFT+ U study, Physical Review B 107, 024401 (2023)
Xiuxian Yang et al., Intrinsic and extrinsic anomalous transport properties of the Heusler ferromagnets Fe 2 CoAl and Fe 2 NiAl from first principles, Physical Review B 107, 224405 (2023)
Yury M Koroteev et al., Quantum-Size Effects in Ultra-Thin Gold Films on Pt (111) Surface, Materials 17, 63 (2023)
Viktor Christiansson et al., Correlated electronic structure of La $_3$ Ni $_2$ O $_7$ under pressure, arXiv:2306.07931 (2023)
Hiroki Hayashi et al., Observation of long-range orbital transport and giant orbital torque, Communications Physics 6, 32 (2023)
Mojtaba Alaei et al., A deep investigation of NiO and MnO through the first principle calculations and Monte Carlo simulations, Electronic Structure 5, 025001 (2023)
Xiaorong Zou et al., Engineering Gapless Edge States from Antiferromagnetic Chern Homobilayer, Nano Letters (2023)
Dongwook Go et al., First-principles calculation of orbital Hall effect by Wannier interpolation: Role of orbital dependence of the anomalous position, arXiv:2309.13996 (2023)
Christian Rodenbücher et al., An Operando Study of the Thermal Reduction of BaTiO3 Crystals: The Nature of the Insulator–Metal Transition of the Surface Layer, Crystals 13, 1278 (2023)
Antimo Marrazzo et al., The Wannier-Functions Software Ecosystem for Materials Simulations, arXiv:2312.10769 (2023)
Mahmoud Zeer et al., Promoting $p$ -based Hall effects by $p$ - $d$ - $f$ hybridization in Gd-based dichalcogenides, arXiv:2308.08207 (2023)

2022

Christian-Roman Gerhorst et al., Calculating Phonons within the FLAPW Method using Density Functional Perturbation Theory (DFPT), APS March Meeting Abstracts 2022, W46. 008 (2022)
Dongzhe Li et al., Strain-driven zero-field near-10 nm skyrmions in two-dimensional van der Waals heterostructures, Nano Letters 22, 7706-7713 (2022)
Christoph Friedrich et al., Quasiparticle Self-Consistent GW Study of Simple Metals, Nanomaterials 12, 3660 (2022)
Loic Mougel et al., The role of band matching in the proximity effect between a superconductor and a normal metal, arXiv:2203.01393 (2022)
Matthias Redies et al., Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets, Frontiers in Materials 9, 851458 (2022)
María Blanco-Rey et al., Nature of interfacial Dzyaloshinskii-Moriya interactions in graphene/Co/Pt (111) multilayer heterostructures, Physical Review B 106, 064426 (2022)
María Blanco-Rey et al., Effect of the valence state on the band magnetocrystalline anisotropy in two-dimensional rare-earth/noble-metal compounds, Physical Review Research 4, 013237 (2022)
Dmitrii Nabok et al., Bulk and surface electronic structure of Bi 4 Te 3 from G W calculations and photoemission experiments, Physical Review Materials 6, 034204 (2022)
Mara Gutzeit et al., Nano-scale collinear multi-Q states driven by higher-order interactions, Nature Communications 13, 5764 (2022)
Thi H Ho et al., First-principles study on magnetocrystalline anisotropy of cobalt films: hcp vs fcc, Current Applied Physics 41, 148-155 (2022)
Xiaobin Liao et al., Density functional theory for electrocatalysis, Energy & Environmental Materials 5, 157-185 (2022)
Ying-Jiun Chen et al., Spanning Fermi arcs in a two-dimensional magnet, Nature Communications 13, 5309 (2022)
A Karbalaee Aghaee et al., Ab initio calculation of the effective Coulomb interactions in M X 2 (M= Ti, V, Cr, Mn, Fe, Co, Ni; X= S, Se, Te): Intrinsic magnetic ordering and Mott phase, Physical Review B 105, 115115 (2022)
M Tas et al., Ab initio calculation of the Hubbard U and Hund exchange J in local moment magnets: The case of Mn-based full Heusler compounds, Physical review materials 6, 114401 (2022)
Yury M Koroteev et al., Acoustic Plasmons in Nickel and Its Modification upon Hydrogen Uptake, Nanomaterials 13, 141 (2022)
E Młyńczak et al., Fe (001) angle-resolved photoemission and intrinsic anomalous Hall conductivity in Fe seen by different ab initio approaches: LDA and GGA versus GW, Physical Review B 105, 115135 (2022)
Davis Zavickis et al., Adaptively compressed exchange in the linearized augmented plane wave formalism, Physical Review B 106, 165101 (2022)
Mohammad Amirabbasi, $\textit {Ab initio}$ description of magnetic properties of spin-glass pyrochlore NaSrMn $_ {2}$ F $_ {7}$ , arXiv:2207.12968 (2022)
Johanna P Carbone et al., Engineering spin-orbit effects and Berry curvature by deposition of a monolayer of Eu on WSe 2, Physical Review B 106, 064401 (2022)
William Legrand et al., Spatial extent of the Dzyaloshinskii-Moriya interaction at metallic interfaces, Physical Review Materials 6, 024408 (2022)
J Goikoetxea et al., Multiplet effects in the electronic correlation of one-dimensional magnetic transition metal oxides on metals, Physical Review B 106, 035130 (2022)
Tom G Saunderson et al., Hidden interplay of current-induced spin and orbital torques in bulk Fe 3 GeTe 2, Physical Review Research 4, L042022 (2022)
Nam-Hui Kim et al., Slater-Pauling behavior of interfacial magnetic properties of 3 d transition metal alloy/Pt structures, Physical Review B 105, 064403 (2022)
Alexandra Yu Vyazovskaya et al., Superlattices of Gadolinium and Bismuth Based Thallium Dichalcogenides as Potential Magnetic Topological Insulators, Nanomaterials 13, 38 (2022)
Maryam Sajedi et al., Is There a Polaron Signature in Angle-Resolved Photoemission of CsPbBr 3?, Physical Review Letters 128, 176405 (2022)
M Amiri et al., Screening of the Coulomb interaction in C 3 N: Reduced dimensionality and electronic structure effects, Physical Review Materials 6, 094004 (2022)
Davis Zavickis et al., Adaptively compressed exchange in LAPW, arXiv:2201.10914 (2022)
Long Zhang et al., Performance enhancement of APW+ lo calculations by simplest separation of concerns, Computation 10, 43 (2022)
Souvik Paul et al., Electric-field driven stability control of skyrmions in an ultrathin transition-metal film, npj Computational Materials 8, 105 (2022)
Xiaodong Zhou et al., Disorder-and Topology-Enhanced Fully Spin-Polarized Currents in Nodal Chain Spin-Gapless Semimetals, Physical Review Letters 129, 097201 (2022)
Ning Mao et al., Third-order topological insulators with wallpaper fermions in Tl4PbTe3 and Tl4SnTe3, npj Computational Materials 8, 154 (2022)
Mahmoud Zeer et al., Spin and orbital transport in rare-earth dichalcogenides: The case of EuS 2, Physical review materials 6, 074004 (2022)
Jongmin Kim et al., Resta-like preconditioning for self-consistent field iterations in the linearized augmented planewave method, Electronic Structure 4, 047003 (2022)
Riyajul Islam et al., Computational Techniques for Nanostructured Materials, Handbook of Magnetic Hybrid Nanoalloys and their Nanocomposites, 1-22 (2022)
Shengguo Li et al., Efficient data redistribution algorithms from irregular to block cyclic data distribution, IEEE Transactions on Parallel and Distributed Systems 33, 3667-3677 (2022)
Subhadip Pradhan et al., Vector Chirality $\kappa$ Driven Topological Phase Transition and the Associated Anomalous Hall Conductivity Tuning in a Non-Collinear Antiferromagnet, arXiv:2206.15044 (2022)
Ilya A Nechaev et al., Spatial aspects of spin polarization of structurally split surface states in thin films with magnetic exchange and spin–orbit interaction, New Journal of Physics 24, 013021 (2022)
Nishit Savla et al., Recent advancements in the cathodic catalyst for the hydrogen evolution reaction in microbial electrolytic cells, International Journal of Hydrogen Energy 47, 15333-15356 (2022)
PM Sheverdyaeva et al., One-dimensional Rashba states with unconventional spin texture in Bi chains, Physical Review B 106, 045108 (2022)
Huajie Chen et al., Augmented Plane Wave Methods for Full-Potential Calculations, Density Functional Theory: Modeling, Mathematical Analysis, Computational Methods, and Applications, 427-445 (2022)
T Adamantopoulos et al., Laser-induced charge and spin photocurrents at the BiAg 2 surface: A first-principles benchmark, Physical Review Research 4, 043046 (2022)
Yingxi Bai et al., Doubled quantum spin Hall effect with high-spin Chern number in α-antimonene and α-bismuthene, Physical Review B 105, 195142 (2022)
Ping Yang et al., Second-order topological magneto-optical effects in noncoplanar antiferromagnets, Physical Review B 106, 174427 (2022)
Joonho Lee et al., Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit, Journal of chemical theory and computation 18, 7336-7349 (2022)
Xiaorong Zou et al., Gate-mediated transition between antiferromagnetic topological and Chern insulators in honeycomb X 3 MnN 3 (X= Sr, Ba), Physical Review B 106, 075144 (2022)
Hojun Lee et al., Orientational dependence of intrinsic orbital and spin Hall effects in hcp structure materials, Physical Review B 105, 035142 (2022)
Viktor Christiansson et al., Superconductivity in black phosphorus and the role of dynamical screening, Physical Review B 105, 174513 (2022)

2021

Ying-Jiun Chen et al., Quantum spin mixing in Dirac materials, Communications Physics 4, 179 (2021)
Yangkun He et al., Large linear non-saturating magnetoresistance and high mobility in ferromagnetic MnBi, Nature communications 12, 4576 (2021)
Louise Desplat et al., Mechanism for ultrafast electric-field driven skyrmion nucleation, Physical Review B 104, L060409 (2021)
Dmitrii Nabok et al., Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies, npj computational materials 7, 178 (2021)
Oliver J Clark et al., Observation of a giant mass enhancement in the ultrafast electron dynamics of a topological semimetal, Communications Physics 4, 165 (2021)
Cheng-Tai Kuo et al., Orbital contributions in the element-resolved valence electronic structure of Bi 2 Se 3, Physical Review B 104, 245105 (2021)
Mara Gutzeit et al., Trends of higher-order exchange interactions in transition metal trilayers, Physical Review B 104, 024420 (2021)
María Blanco-Rey et al., Large Perpendicular Magnetic Anisotropy in Nanometer-Thick Epitaxial Graphene/Co/Heavy Metal Heterostructures for Spin–Orbitronics Devices, ACS Applied Nano Materials 4, 4398-4408 (2021)
M Blanco-Rey et al., Valence state determines the band magnetocrystalline anisotropy in 2D rare-earth/noble-metal compounds, arXiv:2109.06769 (2021)
Kartik Samanta et al., Tailoring the anomalous Hall effect of SrRuO3 thin films by strain: A first principles study, Journal of Applied Physics 129 (2021)
Y Yekta et al., Strength of effective Coulomb interaction in two-dimensional transition-metal halides M X 2 and M X 3 (M= Ti, V, Cr, Mn, Fe, Co, Ni; X= Cl, Br, I), Physical Review Materials 5, 034001 (2021)
Soumyajyoti Haldar et al., Topological-chiral magnetic interactions in ultrathin films at surfaces, arXiv:2106.08622 (2021)
Miriam Winkelmann et al., Solution to the modified Helmholtz equation for arbitrary periodic charge densities, Frontiers in physics 8, 618142 (2021)
Nanning Petersen et al., Tuning exchange interactions in antiferromagnetic Fe/W (001) by 4 d transition-metal overlayers, Physical Review B 104, 104416 (2021)
E Młyńczak et al., Spin-polarized quantized electronic structure of Fe (001) with symmetry breaking due to the magnetization direction, Physical Review B 103, 035134 (2021)
Dongwook Go et al., Orbital Rashba effect in a surface-oxidized Cu film, Physical Review B 103, L121113 (2021)
Jonathan Kipp et al., The chiral Hall effect in canted ferromagnets and antiferromagnets, Communications Physics 4, 99 (2021)
Bin Xu et al., First-principles study of spin spirals in the multiferroic BiFeO 3, Physical Review B 103, 214423 (2021)
Dongwook Go et al., Long-Range Orbital Magnetoelectric Torque in Ferromagnets, arXiv:2106.07928 (2021)
Frank Freimuth et al., Laser-induced torques in metallic antiferromagnets, Physical Review B 103, 174429 (2021)
Xinying Li et al., Engineering antiferromagnetic topological insulators in two-dimensional NaMnBi, Journal of Materials Chemistry C 9, 16952-16958 (2021)
R Cuadrado et al., Validity of the on-site spin-orbit coupling approximation, Physical Review B 104, 195104 (2021)
Ning Mao et al., Hidden wallpaper fermion and third-order topological insulator, arXiv:2108.07946 (2021)
FO Schumann et al., Electron pair emission from surfaces: Photon versus electron excitation, Physical Review B 103, 085435 (2021)
Xiangting Hu et al., Quantum spin Hall effect in antiferromagnetic topological heterobilayers, Physical Review B 103, 085109 (2021)
Sebastiaan P Huber et al., Common workflows for computing material properties using different quantum engines, npj Computational Materials 7, 136 (2021)
Soumyajyoti Haldar et al., Distorted 3 Q state driven by topological-chiral magnetic interactions, Physical Review B 104, L180404 (2021)
Ning Mao et al., Magnetism-mediated transition between crystalline and higher-order topological phases in NpSb, Physical Review B 103, 195152 (2021)
Peter Swekis et al., Role of magnetic exchange interactions in chiral-type Hall effects of epitaxial Mn x PtSn films, ACS Applied Electronic Materials 3, 1323-1333 (2021)
Frank Freimuth et al., Laser-induced torques in spin spirals, Physical Review B 103, 054403 (2021)
Frank Freimuth et al., Direct and inverse spin-orbit torques in antiferromagnetic and ferromagnetic FeRh/W (001), arXiv:2102.10598 (2021)
PM Sheverdyaeva et al., Topological properties and self-energy effects in elemental Yb, Physical Review B 104, 195138 (2021)
Frank Freimuth et al., Spin-orbit torques in strained PtMnSb from first principles, Physical Review B 103, 224414 (2021)
Anastasios Markou et al., Hard magnet topological semimetals in X Pt3 compounds with the harmony of Berry curvature, Communications Physics 4, 104 (2021)
Maximilian Merte et al., Photocurrents of charge and spin in monolayer Fe 3 GeTe 2, Physical Review B 104, L220405 (2021)
Xiaodong Zhou et al., Crystal chirality magneto-optical effects in collinear antiferromagnets, Physical Review B 104, 024401 (2021)
Runhan Li et al., Engineering antiferromagnetic topological insulator by strain in two-dimensional rare-earth pnictide EuCd2Sb2, Applied Physics Letters 119 (2021)
Kamal Belbase et al., Stress tensor in the linearized augmented plane wave method, Physical Review B 104, 174113 (2021)
Francesco Petocchi et al., Fully ab initio electronic structure of Ca 2 RuO 4, Physical Review B 104, 195146 (2021)

2020

Dimitar Pashov et al., Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique, Computer Physics Communications 249, 107065 (2020)
Ilya I Klimovskikh et al., Tunable 3D/2D magnetism in the (MnBi2Te4)(Bi2Te3) m topological insulators family, npj Quantum Materials 5, 54 (2020)
Sergii Grytsiuk et al., Topological–chiral magnetic interactions driven by emergent orbital magnetism, Nature communications 11, 511 (2020)
Kartik Samanta et al., Crystal Hall and crystal magneto-optical effect in thin films of SrRuO3, Journal of applied physics 127 (2020)
Miriam Winkelmann et al., Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations, Physical Review B 102, 195138 (2020)
L Desplat et al., Dzyaloshinskii-moriya interaction induced by an ultrashort electromagnetic pulse: Application to coherent (anti) ferromagnetic skyrmion nucleation, arXiv:2011.12055 (2020)
Hongying Jia et al., Electric dipole moment as descriptor for interfacial Dzyaloshinskii-Moriya interaction, Physical review materials 4, 024405 (2020)
Laura Fernández et al., Influence of 4f filling on electronic and magnetic properties of rare earth-Au surface compounds, Nanoscale 12, 22258-22267 (2020)
Slimane Laref et al., Elusive Dzyaloshinskii-Moriya interaction in monolayer Fe 3 GeTe 2, Physical Review B 102, 060402 (2020)
J-P Hanke et al., Engineering the dynamics of topological spin textures by anisotropic spin-orbit torques, Physical Review B 101, 014428 (2020)
M Blanco-Rey et al., Origin of the Large Perpendicular Magnetic Anisotropy in Nanometer-thick Epitaxial Graphene/Co/Heavy Metal Heterostructures, arXiv:2012.06419 (2020)
Vikas Kashid et al., First-principles study of the electronic and magnetic properties of cubic GdCu compound, arXiv:2005.13901 (2020)
Sebastian Meyer et al., Dead magnetic layers at the interface: Moment quenching through hybridization and frustration, Physical Review Research 2, 012075 (2020)
Aboubakr Seddik Kebaili et al., Magnetic properties of ultra-thin (Fe, Co) films coupled by Ir (001) spacers, Physica B: Condensed Matter 596, 412395 (2020)
Francesco Petocchi et al., Screening from e g states and antiferromagnetic correlations in d (1, 2, 3) perovskites: A G W+ EDMFT investigation, Physical Review Research 2, 013191 (2020)
Christoph Friedrich et al., Many-body spin excitations in ferromagnets from first principles, Handbook of Materials Modeling: Methods: Theory and Modeling, 919-956 (2020)
A Montaghemi et al., Nonconventional screening of Coulomb interaction in hexagonal boron nitride nanoribbons, Physical Review B 101, 075427 (2020)
Charanpreet Singh et al., Pressure controlled trimerization for switching of anomalous Hall effect in triangular antiferromagnet Mn 3 Sn, Physical Review Research 2, 043366 (2020)
Леонид Александрович Святкин et al., Температурная зависимость коэффициента диффузии водорода в альфа-цирконии, Современные технологии, экономика и образование: сборник материалов II Всероссийской научно-методической конференции, г. Томск, 2-4 сентября 2020 г., 185-186 (2020)
Shengguo Li et al., A parallel direct eigensolver for sequences of hermitian eigenvalue problems with no tridiagonalization, arXiv:2012.00506 (2020)
Hongying Jia et al., Material systems for FM-/AFM-coupled skyrmions in Co/Pt-based multilayers, Physical review materials 4, 094407 (2020)
Ajay Vikram Singh et al., Artificial intelligence and machine learning empower advanced biomedical material design to toxicity prediction, Advanced Intelligent Systems 2, 2000084 (2020)
Leopold Talirz et al., Materials Cloud, a platform for open computational science, Scientific data 7, 299 (2020)
GG Baez Flores et al., Effects of intrinsic defects and alloying with Fe on the half-metallicity of Co 2 MnSi, Physical Review Materials 4, 024414 (2020)
Ning Mao et al., Antiferromagnetic topological insulator in stable exfoliated two-dimensional materials, Physical Review B 102, 115412 (2020)
Francesco Petocchi et al., Normal State of Nd 1− x Sr x NiO 2 from Self-Consistent G W+ EDMFT, Physical Review X 10, 041047 (2020)
Dongwook Go et al., Orbital torque: Torque generation by orbital current injection, Physical review research 2, 013177 (2020)
Mariia Filianina et al., Electric-field control of spin-orbit torques in perpendicularly magnetized W/CoFeB/MgO films, Physical review letters 124, 217701 (2020)
Jacques K Desmarais et al., Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects, Physical Review B 101, 235142 (2020)
Wanxiang Feng et al., Topological magneto-optical effects and their quantization in noncoplanar antiferromagnets, Nature Communications 11, 118 (2020)
Mohammad Amirabbasi et al., Ab initio determination of the magnetic ground state of pyrochlore Y 2 Mn 2 O 7, Physical Review B 102, 125105 (2020)
Jonas Spethmann et al., Discovery of magnetic single-and triple-q states in Mn/Re (0001), Physical review letters 124, 227203 (2020)
Dongwook Go et al., Theory of current-induced angular momentum transfer dynamics in spin-orbit coupled systems, Physical review research 2, 033401 (2020)
Chengwang Niu et al., Antiferromagnetic topological insulator with nonsymmorphic protection in two dimensions, Physical review letters 124, 066401 (2020)
Souvik Paul et al., Tailoring magnetic interactions in atomic bilayers of Rh and Fe on Re (0001), Physical Review B 101, 104408 (2020)
A Varykhalov et al., Effective mass enhancement and ultrafast electron dynamics of Au (111) surface state coupled to a quantum well, Physical review research 2, 013343 (2020)
Dongwook Go et al., First-Principles Theory of Current-Induced Spin-Orbital Coupled Dynamics in Magnetic Heterostructures, arXiv:2004.05945 (2020)

2019

Sebastian Meyer et al., Isolated zero field sub-10 nm skyrmions in ultrathin Co films, Nature communications 10, 3823 (2019)
Dong-Soo Han et al., Long-range chiral exchange interaction in synthetic antiferromagnets, Nature materials 18, 703-708 (2019)
Mikhail M Otrokov et al., Prediction and observation of an antiferromagnetic topological insulator, Nature 576, 416-422 (2019)
F Bagherpour et al., Investigation of electron correlation effects in armchair silicene nanoribbons, Iranian Journal of Physics Research 19, 49-59 (2019)
Sergii Grytsiuk et al., Ab initio analysis of magnetic properties of the prototype B20 chiral magnet FeGe, Physical Review B 100, 214406 (2019)
Fredrik Nilsson et al., Dynamically screened Coulomb interaction in the parent compounds of hole-doped cuprates: Trends and exceptions, Physical Review B 99, 075135 (2019)
E Khorasani et al., Study of the electronic and magnetic properties of A2Ti2O7 (A= Er, Tb), Iranian Journal of Physics Research 14, 33-44 (2019)
A Yu Vyazovskaya et al., Origin of two-dimensional electronic states at Si-and Gd-terminated surfaces of GdRh 2 Si 2 (001), Physical Review B 100, 075140 (2019)
A Neroni et al., First-principles calculation of the effective on-site Coulomb interaction parameters for Sr 2 AB O 6 (A= Cr, Mn, Fe, Co, Ni, and B= Mo, W) double perovskites, Physical Review B 100, 115113 (2019)
Chengwang Niu et al., Mixed topological semimetals driven by orbital complexity in two-dimensional ferromagnets, Nature communications 10, 3179 (2019)
Irene Aguilera et al., Many-body corrected tight-binding Hamiltonians for an accurate quasiparticle description of topological insulators of the Bi 2 Se 3 family, Physical Review B 100, 155147 (2019)
E Młyńczak et al., Kink far below the Fermi level reveals new electron-magnon scattering channel in Fe, Nature communications 10, 505 (2019)
H Hadipour, Screening of Coulomb interaction and π magnetism in defected graphene, Physical Review B 99, 075102 (2019)
H Hadipour et al., Ab initio study of the effective Coulomb interactions and Stoner ferromagnetism in M 2 C and M 2 CO 2 M X− enes (M= Sc, Ti, V, Cr, Fe, Zr, Nb, Mo, Hf, Ta), Physical Review B 100, 195118 (2019)
II Klimovskikh et al., Variety of magnetic topological phases in the (MnBi $_2$ Te $_4$ )(Bi $_2$ Te $_3$ ) $_m$ family, arXiv:1910.11653 (2019)
Ali Al-Zubi et al., Electronic structure of oxygen-deficient SrTiO3 and Sr2TiO4, Crystals 9, 580 (2019)
MM Otrokov et al., Unique thickness-dependent properties of the van der Waals interlayer antiferromagnet MnBi 2 Te 4 films, Physical review letters 122, 107202 (2019)
Tor Jonas Sjöstrand et al., Position representation of effective electron-electron interactions in solids, Physical Review B 99, 195136 (2019)
Robert M Reeve et al., Scaling of intrinsic domain wall magnetoresistance with confinement in electromigrated nanocontacts, Physical Review B 99, 214437 (2019)
Mohammad Amirabbasi et al., Crossover between tricritical and Lifshitz points in pyrochlore FeF 3, Physical Review B 100, 054441 (2019)
Jan Winkelmann et al., ChASE: Chebyshev Accelerated Subspace iteration Eigensolver for sequences of Hermitian eigenvalue problems, ACM Transactions on Mathematical Software (TOMS) 45, 1-34 (2019)
Xiangting Hu et al., Two-dimensional ferroelastic topological insulator with tunable topological edge states in single-layer ZrAsX (X= Br and Cl), Journal of Materials Chemistry C 7, 9743-9747 (2019)
Hadi Papi et al., Magnetic and structural properties of Ni-substituted magnetoelectric Co 4 Nb 2 O 9, Physical Review B 100, 134408 (2019)
Sangkook Choi et al., ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems, Computer Physics Communications 244, 277-294 (2019)
Marco Perini et al., Electrical detection of domain walls and skyrmions in co films using noncollinear magnetoresistance, Physical Review Letters 123, 237205 (2019)
Nafise Rezaei et al., Ab initio investigation of magnetic ordering in the double perovskite Sr 2 NiWO 6, Physical Review B 99, 104411 (2019)
Johannes Seidel et al., Exchange Splitting of a Hybrid Surface State and Ferromagnetic Order in a 2D Surface Alloy, arXiv:1906.03780 (2019)
M Rogala et al., Self-reduction of the native TiO2 (110) surface during cooling after thermal annealing–in-operando investigations, Scientific reports 9, 12563 (2019)
Chengwang Niu et al., Quantum anomalous Hall effect and gate-controllable topological phase transition in layered EuCd 2 As 2, Physical Review B 99, 235119 (2019)
Mathias CTD Müller et al., Electron-magnon scattering in elementary ferromagnets from first principles: Lifetime broadening and band anomalies, Physical Review B 100, 045130 (2019)
Ning Mao et al., Dual topological insulator and insulator-semimetal transition in mirror-symmetric honeycomb materials, Physical Review B 100, 205116 (2019)
Yury M Koroteev et al., Electronic and crystal structure of the Pt (111)-(2× 2)-K and Cu (111)-(2× 2)-K systems, Advances in Quantum Chemistry 80, 175-197 (2019)

2018

Hongying Jia et al., First-principles investigation of chiral magnetic structures in multilayers: Rh| Co| Pt and Pd| Co| Pt, APS March Meeting Abstracts 2018, E22. 004 (2018)
Marie Hervé et al., Stabilizing spin spirals and isolated skyrmions at low magnetic field exploiting vanishing magnetic anisotropy, Nature communications 9, 1015 (2018)
IA Nechaev et al., Spin filtering via resonant reflection of relativistic surface states, Physical Review B 97, 041407 (2018)
Jens Broeder et al., Using the AiiDA-FLEUR package for all-electron ab initio electronic structure data generation and processing in materials science, Schriften des Forschungszentrums Jülich IAS Series Band/Volume 40 18, 19 (2018)
Sanghoon Kim et al., Correlation of the Dzyaloshinskii–Moriya interaction with Heisenberg exchange and orbital asphericity, Nature communications 9, 1-9 (2018)
Xiaoguang Fan et al., Effects of strain on the half-metallicity and spin gapless feature of Ti2 Y Si (Y= Fe, Co) alloys, Modern Physics Letters B 32, 1850153 (2018)
Uliana Alekseeva et al., Hybrid Parallelization and Performance Optimization of the FLEUR Code: New Possibilities for All-Electron Density Functional Theory, Euro-Par 2018: Parallel Processing: 24th International Conference on Parallel and Distributed Computing, Turin, Italy, August 27-31, 2018, Proceedings 24, 735-748 (2018)
Mikhail M Otrokov et al., Prediction and observation of the first antiferromagnetic topological insulator, arXiv:1809.07389 (2018)
S Yu Bodnar et al., Writing and reading antiferromagnetic Mn2Au by Néel spin-orbit torques and large anisotropic magnetoresistance, Nature communications 9, 348 (2018)
Daegeun Jo et al., Gigantic intrinsic orbital Hall effects in weakly spin-orbit coupled metals, Physical Review B 98, 214405 (2018)
L Peters et al., Ab initio study of the Coulomb interaction in Nb x Co clusters: Strong on-site versus weak nonlocal screening, Physical Review B 97, 045121 (2018)
Gustav Bihlmayer et al., Magnetic skyrmions: structure, stability, and transport phenomena, Psi-k Scientific Highlight of the Month (2018)
H Hadipour et al., Screening of long-range Coulomb interaction in graphene nanoribbons: Armchair versus zigzag edges, Physical Review B 98, 205123 (2018)
Hiroyoshi Momida et al., Topological interface states in the natural heterostructure (PbSe) 5 (Bi 2 Se 3) 6 with Bi Pb defects, Physical Review B 97, 035113 (2018)
范晓光范晓 et al., 第一性原理研究全 Heusler 合金 FeMnCrAl 的电子结构, 磁性及半金属特性, Material Sciences 8, 280 (2018)
Dong-Soo Han et al., Chiral magnetic interlayer coupling in synthetic antiferromagnets, arXiv:1809.01080 (2018)
Erik GCP van Loon et al., Competing Coulomb and electron–phonon interactions in NbS2, npj Quantum Materials 3, 32 (2018)
Mikhail M Otrokov et al., Unique thickness-dependent properties of the van der Waals interlayer antiferromagnet $\mathrm {MnBi_2Te_4}$ films, arXiv:1810.05289 (2018)
J Kirschner et al., Influence of spin–orbit coupling on the momentum distribution of electron pairs emitted from Au on Ir (111), Journal of Electron Spectroscopy and Related Phenomena 222, 149-155 (2018)
Antonio Sanna et al., Ab initio Eliashberg theory: making genuine predictions of superconducting features, Journal of the Physical Society of Japan 87, 041012 (2018)
A Diaz-Bachs et al., Magnetic properties of Co-doped Nb clusters, Physical Review B 97, 134427 (2018)
Sahar Pakdel et al., An implementation of spin–orbit coupling for band structure calculations with Gaussian basis sets: Two-dimensional topological crystals of Sb and Bi, Beilstein journal of nanotechnology 9, 1015-1023 (2018)
Melanie Dupé et al., Stability and magnetic properties of Fe double layers on Ir (111), Physical Review B 98, 224415 (2018)
R Mozara et al., Cobalt adatoms on graphene: Effects of anisotropies on the correlated electronic structure, Physical Review B 97, 085133 (2018)
Soumyajyoti Haldar et al., First-principles prediction of sub-10-nm skyrmions in Pd/Fe bilayers on Rh (111), Physical Review B 98, 060413 (2018)
Marco Perini et al., Domain walls and dzyaloshinskii-moriya interaction in epitaxial co/ir (111) and pt/co/ir (111), Physical Review B 97, 184425 (2018)
Hongying Jia et al., First-principles investigation of chiral magnetic properties in multilayers: Rh/Co/Pt and Pd/Co/Pt, Physical Review B 98, 144427 (2018)
P Rüßmann et al., Universal scattering response across the type-II Weyl semimetal phase diagram, Physical Review B 97, 075106 (2018)
Niklas Romming et al., Competition of Dzyaloshinskii-Moriya and higher-order exchange interactions in Rh/Fe atomic bilayers on Ir (111), Physical review letters 120, 207201 (2018)
Zeila Zanolli et al., Hybrid quantum anomalous Hall effect at graphene-oxide interfaces, Physical Review B 98, 155404 (2018)
Alexander Steinhoff et al., Biexciton fine structure in monolayer transition metal dichalcogenides, Nature Physics 14, 1199-1204 (2018)
Johannes Schöneberg et al., Tunneling anisotropic magnetoresistance via molecular π orbitals of Pb dimers, Physical Review B 97, 041114 (2018)
Jacob Gayles et al., Topological contributions to the anomalous Nernst and Hall effect in the chiral double-helimagnetic system, arXiv:1805.02976 (2018)
Jürgen Henk et al., Retrieving the initial-state spin polarization from spin-resolved photoemission: Proposal for a case study on W (110), Physical Review B 98, 045124 (2018)
Marie Böttcher et al., B–T phase diagram of Pd/Fe/Ir (111) computed with parallel tempering Monte Carlo, New Journal of Physics 20, 103014 (2018)
Leonid Aleksandrovich Svyatkin et al., Mutual influence of hydrogen and vacancies in α-zirconium on the energy of their interaction with metal, Physics of the Solid State 60, 10-19 (2018)
J Sánchez-Barriga et al., Anomalous behavior of the electronic structure of (Bi 1− x In x) 2 Se 3 across the quantum phase transition from topological to trivial insulator, Physical Review B 98, 235110 (2018)
Леонид Александрович Святкин et al., Взаимное влияние водорода и вакансий в α-цирконии на энергетику их взаимодействия с металлом, Физика твердого тела 60, 13-21 (2018)
Fredrik Nilsson et al., Recent progress in first-principles methods for computing the electronic structure of correlated materials, Computation 6, 26 (2018)
M Aghajani et al., Pressure dependence of effective Coulomb interaction parameters in BaFe2As2 by first-principle calculation, Physica C: Superconductivity and its Applications 548, 61-64 (2018)
Frank Freimuth et al., Spin-orbit torques and tunable Dzyaloshinskii-Moriya interaction in Co/Cu/Co trilayers, Physical Review B 98, 024419 (2018)
Carsten Honerkamp et al., Limitations of constrained random phase approximation downfolding, Physical Review B 98, 235151 (2018)
Amir Asgari et al., Density functional and Monte Carlo investigation of FeNi/MoS 2 junction, Physical Review B 98, 125423 (2018)
LA Svyatkin et al., Core electron level shifts in zirconium induced by vacancy, helium and hydrogen, Computational Materials Science 153, 176-182 (2018)
Yu M Koroteev et al., Electronic and crystal structure of the Pt (111)-(√ 3×√ 3) R30°-K system, Surface Science 678, 99-105 (2018)
Jan-Philipp Hanke et al., Higher-dimensional Wannier interpolation for the modern theory of the Dzyaloshinskii–Moriya interaction: Application to co-based trilayers, Journal of the Physical Society of Japan 87, 041010 (2018)

2017

Markus Hoffmann et al., Antiskyrmions stabilized at interfaces by anisotropic Dzyaloshinskii-Moriya interactions, Nature communications 8, 308 (2017)
J Kellner et al., Exploring the subsurface atomic structure of the epitaxially grown phase-change material Ge 2 Sb 2 Te 5, Physical Review B 96, 245408 (2017)
Edoardo Di Napoli et al., High-performance generation of the Hamiltonian and Overlap matrices in FLAPW methods, Computer physics communications 211, 61-72 (2017)
L Peters et al., Nonconventional screening of the coulomb interaction in Fe x O y clusters: an ab initio study, Physical Review B 95, 155119 (2017)
Stephan von Malottki et al., Enhanced skyrmion stability due to exchange frustration, Scientific reports 7, 12299 (2017)
Jan-Philipp Hanke et al., Mixed Weyl semimetals and low-dissipation magnetization control in insulators by spin–orbit torques, Nature Communications 8, 1479 (2017)
Edoardo Di Napoli, Hybrid CPU-GPU Generation of the Hamiltonian and Overlap Matrices in FLAPW Methods, High-Performance Scientific Computing: First JARA-HPC Symposium, JHPCS 2016, Aachen, Germany, October 4–5, 2016, Revised Selected Papers 10164, 200 (2017)
Priyanka Seth et al., Renormalization of effective interactions in a negative charge transfer insulator, Physical Review B 96, 205139 (2017)
Tatiana V Menshchikova et al., Regularities of the quantum spin Hall phase formation in three-dimensional tetradymite-like topological insulator thin films, Physical Review B 96, 165441 (2017)
Daniel Stoeffler et al., First principles study of the electronic structure and magnetic properties of YFeO3 oxide, Journal of Magnetism and Magnetic Materials 442, 255-264 (2017)
GC Loh et al., Exchange and Dzyaloshinskii-Moriya interactions in bulk FeGe: Effects of atomic vacancies, AIP Advances 7 (2017)
E Şaşıoğlu et al., Strength of effective Coulomb interactions and origin of ferromagnetism in hydrogenated graphene, Physical Review B 95, 060408 (2017)
Marie Hervé et al., Stabilizing isolated skyrmions at low magnetic fields exploiting vanishing magnetic anisotropy, arXiv:1707.08519 (2017)
Fredrik Nilsson et al., Multitier self-consistent G W+ EDMFT, Physical Review Materials 1, 043803 (2017)
GC Loh et al., Helimagnetic order in bulk MnSi and CoSi/MnSi superlattices, Journal of Magnetism and Magnetic Materials 421, 31-38 (2017)
Marco Battiato et al., Generalized GW+ Boltzmann approach for the description of ultrafast electron dynamics in topological insulators, Materials 10, 810 (2017)
M Tas et al., Design of L21-type antiferromagnetic semiconducting full-Heusler compounds: A first principles DFT+ GW study, Journal of applied physics 121 (2017)
M Tas et al., A first-principles DFT+ GW study of spin-filter and spin-gapless semiconducting Heusler compounds, Journal of magnetism and magnetic materials 441, 333-338 (2017)
A Varykhalov et al., Tilted Dirac cone on W (110) protected by mirror symmetry, Physical Review B 95, 245421 (2017)
Mathias Gehlmann et al., Direct observation of the band gap transition in atomically thin ReS2, Nano letters 17, 5187-5192 (2017)
Sebastian Meyer et al., Dzyaloshinskii-Moriya interaction at an antiferromagnetic interface: First-principles study of Fe/Ir bilayers on Rh (001), Physical Review B 96, 094408 (2017)
Daniel D Scherer et al., Interplay of nematic and magnetic orders in FeSe under pressure, Physical Review B 95, 094504 (2017)
Yaqi Ji et al., Large scale simulation of nuclear waste materials, Energy Procedia 127, 416-424 (2017)
Dongwook Go et al., Toward surface orbitronics: giant orbital magnetism from the orbital Rashba effect at the surface of sp-metals, Scientific reports 7, 46742 (2017)
Jan-Philipp Hanke et al., Prototypical topological orbital ferromagnet γ-FeMn, Scientific reports 7, 41078 (2017)
Xinru Li et al., MoTe 2 is a good match for GeI by preserving quantum spin Hall phase, Nano research 10, 2823-2832 (2017)
Felix Lüpke et al., Chalcogenide-based van der Waals epitaxy: Interface conductivity of tellurium on Si (111), Physical Review B 96, 035301 (2017)
P Hanke et al., Mixed Weyl semimetals and dissipationless magnetization control in insulators, arxiv. org/1701.08050 (2017)
Федор Васильевич Гречников et al., Инициатива «геном материала» в мире и Российской Федерации, Известия Самарского научного центра Российской академии наук 19, 563-573 (2017)
F Mambretti et al., Microscopic investigation of the crystallization slowdown in supercooled liquid mixtures, Cineca HPC Report 2017, 63-63 (2017)
Chengwang Niu et al., Robust dual topological character with spin-valley polarization in a monolayer of the Dirac semimetal Na 3 Bi, Physical Review B 95, 075404 (2017)
Thorben Linneweber et al., Exchange couplings for Mn ions in CdTe: Validity of spin models for dilute magnetic II-VI semiconductors, Physical Review B 95, 045134 (2017)
Chengwang Niu et al., Two-dimensional topological nodal line semimetal in layered X 2 Y (X= Ca, Sr, and Ba; Y= As, Sb, and Bi), Physical Review B 95, 235138 (2017)
Ask Hjorth Larsen et al., The atomic simulation environment—a Python library for working with atoms, Journal of Physics: Condensed Matter 29, 273002 (2017)
Yao-Jun Dong et al., Modeling Dzyaloshinskii-Moriya Interaction at Transition Metal Interfaces: Constrained Moment versus Generalized Bloch Theorem, arXiv:1710.10607 (2017)
Chengwang Niu et al., Topological Nodal-line Semimetals in Two Dimensions with time-reversal symmetry breaking, arXiv:1703.05540 (2017)
Оксана Валерьевна Лопатина et al., Атомная структура систем Zr–He, Zr–vac, Zr–vac-He: расчет из первых принципов, Физика твердого тела 59, 13-18 (2017)
Oksana Valer'evna Lopatina et al., Atomic structure of the Zr–He, Zr–vac, and Zr–vac–He systems: First-principles calculation, Physics of the Solid State 59, 9-15 (2017)
Paolo Moras et al., Spin-polarized confined states in Ag films on Fe (1 1 0), Journal of Physics: Condensed Matter 29, 495806 (2017)
Yuki Sakai et al., A-Site and B-Site Charge Orderings in an s–d Level Controlled Perovskite Oxide PbCoO3, Journal of the American Chemical Society 139, 4574-4581 (2017)
Alexander Steinhoff et al., Excitons versus electron-hole plasma in monolayer transition metal dichalcogenide semiconductors, arXiv:1705.05202 (2017)
Ferenc Karsai et al., On the importance of local orbitals using second energy derivatives for d and f electrons, Computer Physics Communications 220, 230-238 (2017)

2016

Jens Broeder et al., DFT-simulations of W-Be-alloys for ITER, Verhandlungen der Deutschen Physikalischen Gesellschaft (2016)
Bertrand Dupé et al., Engineering skyrmions in transition-metal multilayers for spintronics, Nature communications 7, 11779 (2016)
Ziya S Aliev et al., Insight on a novel layered semiconductors: CuTlS and CuTlSe, Journal of Solid State Chemistry 242, 1-7 (2016)
Diego Fabregat-Traver et al., Hybrid CPU-GPU generation of the Hamiltonian and Overlap matrices in FLAPW methods, Jülich Aachen Research Alliance (JARA) High-Performance Computing Symposium, 200-211 (2016)
Murat Tas et al., Quasiparticle band structure of the almost-gapless transition-metal-based Heusler semiconductors, Physical Review B 93, 195155 (2016)
S Oyarzún et al., Evidence for spin-to-charge conversion by Rashba coupling in metallic states at the Fe/Ge (111) interface, Nature communications 7, 13857 (2016)
Egor Trushin et al., Band gaps, ionization potentials, and electron affinities of periodic electron systems via the adiabatic-connection fluctuation-dissipation theorem, Physical Review B 94, 075123 (2016)
J-P Hanke et al., Role of Berry phase theory for describing orbital magnetism: From magnetic heterostructures to topological orbital ferromagnets, Physical Review B 94, 121114 (2016)
P Wlodarczyk et al., Impact of silicon doping on the magnetocaloric effect of MnFeP0. 35As0. 65 powder, Solid State Sciences 56, 23-28 (2016)
Piotr M Kowalski et al., Feasible and reliable ab initio approach to computation of materials relevant for nuclear waste management, Ceram. Trans 258, 207 (2016)
Igor P Rusinov et al., Mirror-symmetry protected non-TRIM surface state in the weak topological insulator Bi2TeI, Scientific reports 6, 20734 (2016)
Frank Freimuth et al., Laser-induced torques in metallic ferromagnets, Physical Review B 94, 144432 (2016)
Abderrezak Belabbes et al., Oxygen-enabled control of Dzyaloshinskii-Moriya Interaction in ultra-thin magnetic films, Scientific reports 6, 24634 (2016)
S Meyer et al., Search for next generation magnetic memory, New J. Phys 18, 055015 (2016)
Mathias Gehlmann et al., Quasi 2D electronic states with high spin-polarization in centrosymmetric MoS2 bulk crystals, Scientific reports 6, 26197 (2016)
Dongwook Go et al., Surface orbitronics: new twists from orbital Rashba physics, arXiv:1611.04674 (2016)
Ewa Młyńczak et al., Fermi surface manipulation by external magnetic field demonstrated for a prototypical ferromagnet, Physical Review X 6, 041048 (2016)
Kurt Lejaeghere et al., Reproducibility in density functional theory calculations of solids, Science 351, aad3000 (2016)
Tom Seifert et al., Efficient metallic spintronic emitters of ultrabroadband terahertz radiation, Nature photonics 10, 483-488 (2016)
Niklas Romming et al., Spin spirals in ultra-thin films driven by frustration of exchange interactions: Rh/Fe/Ir (111), arXiv:1610.07853, 79 (2016)
Abderrezak Belabbes et al., Hund’s rule-driven dzyaloshinskii-moriya interaction at 3 d− 5 d interfaces, Physical review letters 117, 247202 (2016)
L Peters et al., Correlation effects and orbital magnetism of Co clusters, Physical Review B 93, 224428 (2016)
Ashis Kumar Nandy et al., Interlayer exchange coupling: a general scheme turning chiral magnets into magnetic multilayers carrying atomic-scale skyrmions, Physical review letters 116, 177202 (2016)
Benedikt Schweflinghaus et al., Role of Dzyaloshinskii-Moriya interaction for magnetism in transition-metal chains at Pt step edges, Physical Review B 94, 024403 (2016)
G Schönhoff et al., Interplay of screening and superconductivity in low-dimensional materials, Physical Review B 94, 134504 (2016)
K Rahmanizadeh et al., Spin-orbit and exchange effects in the 2DEG of BiAlO3-based oxide heterostructures, Europhysics Letters 115, 17006 (2016)
Lewin Boehnke et al., When strong correlations become weak: Consistent merging of G W and DMFT, Physical Review B 94, 201106 (2016)
Chengwang Niu et al., Two-dimensional topological crystalline insulator phase in quantum wells of trivial insulators, 2D Materials 3, 025037 (2016)
Markus Eschbach et al., $\mbox {Bi} _ {1}\mbox {Te} _ {1}$ : a dual topological insulator, arXiv:1604.08886 (2016)
C Carbone et al., Asymmetric band gaps in a Rashba film system, Physical Review B 93, 125409 (2016)
Sergiy Grytsyuk et al., k-asymmetric spin splitting at the interface between transition metal ferromagnets and heavy metals, Physical Review B 93, 174421 (2016)
Fabien Tran et al., Approximations to the exact exchange potential: KLI versus semilocal, Physical Review B 94, 165149 (2016)

2015

Martin Schlipf et al., Optimization algorithm for the generation of ONCV pseudopotentials, Computer Physics Communications 196, 36-44 (2015)
Chengwang Niu et al., Two-dimensional topological crystalline insulator and topological phase transition in TlSe and TlS monolayers, Nano letters 15, 6071-6075 (2015)
Ilya A Nechaev et al., Quasiparticle spectrum and plasmonic excitations in the topological insulator Sb 2 Te 3, Physical Review B 91, 245123 (2015)
Oksana V Lopatina et al., Features of valence electron density distribution in zr–h and zr–he, Advanced Materials Research 1084, 241-245 (2015)
P Wlodarczyk et al., Characterization of magnetocaloric effect, magnetic ordering and electronic structure in the GdFe1− xCoxSi intermetallic compounds, Materials Chemistry and Physics 162, 273-278 (2015)
Raffaele Solcà et al., Efficient implementation of quantum materials simulations on distributed CPU-GPU systems, Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, 1-12 (2015)
Lei Wang et al., A spin-gapless semiconductor of inverse Heusler Ti2CrSi alloy: First-principles prediction, Journal of Magnetism and Magnetic Materials 385, 55-59 (2015)
Azam Sadeghi et al., Spin Hamiltonian, order out of a Coulomb phase, and pseudocriticality in the frustrated pyrochlore Heisenberg antiferromagnet FeF 3, Physical Review B 91, 140407 (2015)
M Rösner et al., Wannier function approach to realistic Coulomb interactions in layered materials and heterostructures, Physical Review B 92, 085102 (2015)
Irene Aguilera et al., Electronic phase transitions of bismuth under strain from relativistic self-consistent G W calculations, Physical Review B 91, 125129 (2015)
Bertrand Dupé et al., Giant magnetization canting due to symmetry breaking in zigzag Co chains on Ir (001), New journal of physics 17, 023014 (2015)
Adam Jakobsson et al., First-principles calculations of exchange interactions, spin waves, and temperature dependence of magnetization in inverse-Heusler-based spin gapless semiconductors, Physical Review B 91, 174439 (2015)
R Sakuma et al., Competition between Energy-Dependent U and Nonlocal Self-Energy in Correlated Materials: Application of GW+ DMFT to SrVO3, Proceedings of Computational Science Workshop 2014 (CSW2014), 010001 (2015)
Wei Zhang et al., Reduced spin-Hall effects from magnetic proximity, Physical Review B 91, 115316 (2015)
Toru Hirahara, The Rashba and quantum size effects in ultrathin Bi films, Journal of Electron Spectroscopy and Related Phenomena 201, 98-104 (2015)
Anna Schäfer et al., Polymorphous GdScO3 as high permittivity dielectric, Journal of alloys and compounds 651, 514-520 (2015)
Leonid A Svyatkin et al., First Principle Calculations of Diffusion Barriers for Hydrogen in α-Zirconium, Advanced Materials Research 1084, 133-137 (2015)
Christos Tsirogiannis et al., Effect of the double-counting functional on the electronic and magnetic properties of half-metallic magnets using the GGA+ U method, Journal of Magnetism and Magnetic Materials 393, 297-304 (2015)
D Marchenko et al., Highly spin-polarized Dirac fermions at the graphene/Co interface, Physical Review B 91, 235431 (2015)
A Steinhoff et al., Efficient excitonic photoluminescence in direct and indirect band gap monolayer MoS2, Nano letters 15, 6841-6847 (2015)
Irene Aguilera et al., Many‐Body Effects in the Electronic Structure of Topological Insulators, Topological Insulators: Fundamentals and Perspectives, 161-189 (2015)
Markus Hoffmann et al., Topological orbital magnetization and emergent Hall effect of an atomic-scale spin lattice at a surface, Physical Review B 92, 020401 (2015)
Philipp Werner et al., Dynamical screening in La 2 CuO 4, Physical Review B 91, 125142 (2015)
SV Eremeev et al., Non-Dirac topological surface states in (SnTe) n≥ 2 (Bi2Te3) m=, arXiv:1505.07616 (2015)
SV Eremeev et al., Non-Dirac topological surface states in (SnTe) $_ {n\geq2}$ (Bi $_2$ Te $_3$ ) $_ {m= 1}$ , arXiv:1505.07616 (2015)
Preeti Anand Bhobe et al., Electronic structure evolution across the peierls metal-insulator transition in a correlated ferromagnet, Physical Review X 5, 041004 (2015)
Markus Eschbach et al., Realization of a vertical topological pn junction in epitaxial $\mathrm {Sb_2Te_3/Bi_2Te_3}$ heterostructures, arXiv:1510.02713 (2015)
T Iffländer et al., Local density of states at metal-semiconductor interfaces: An atomic scale study, Physical review letters 114, 146804 (2015)
Цзя Ци et al., Плотность электронных состояний в системе цирконий-водород с вакансией, Перспективы развития фундаментальных наук: сборник научных трудов XII Международной конференция студентов и молодых ученых, г. Томск, 21-24 апреля 2015 г.—Томск, 2015., 284-286 (2015)
Sergey V Eremeev et al., Sublattice effect on topological surface states in complex (SnTe) n> 1 (Bi 2 Te 3) m= 1 compounds, Physical Review B 91, 245145 (2015)
Цзя Ци et al., Распределение валентной электронной плотности в системе цирконий-водород c вакансией, Перспективы развития фундаментальных наук: сборник научных трудов XII Международной конференция студентов и молодых ученых, г. Томск, 21-24 апреля 2015 г.—Томск, 2015., 287-289 (2015)
Син Синхао et al., Плотность электронных состояний в системе титан-водород с вакансией, Перспективы развития фундаментальных наук: сборник научных трудов XII Международной конференция студентов и молодых ученых, г. Томск, 21-24 апреля 2015 г.—Томск, 2015., 233-235 (2015)
Син Синхао et al., Распределение валентной электронной плотности в системе титан-водород c вакансией, Перспективы развития фундаментальных наук: сборник научных трудов XII Международной конференция студентов и молодых ученых, г. Томск, 21-24 апреля 2015 г.—Томск, 2015., 230-232 (2015)
Guillaume Géranton et al., Spin-orbit torques in L 1 0− FePt/Pt thin films driven by electrical and thermal currents, Physical Review B 91, 014417 (2015)
D Topwal, Quantum confinement effects in low-dimensional systems, Pramana 84, 1023-1032 (2015)
Chengwang Niu et al., Topological crystalline insulator and quantum anomalous Hall states in IV-VI-based monolayers and their quantum wells, Physical Review B 91, 201401 (2015)
P Moras et al., Magnetization-dependent Rashba splitting of quantum well states at the Co/W interface, Physical Review B 91, 195410 (2015)
S Blizak et al., Interlayer exchange coupling between FeCo and Co ultrathin films through Rh (001) spacers, Physical Review B 91, 014408 (2015)
Markus Eschbach et al., Realization of a vertical topological p–n junction in epitaxial Sb2Te3/Bi2Te3 heterostructures, Nature communications 6, 8816 (2015)
Najmeh Deilynazar et al., First-principles insights into f magnetism: A case study on some magnetic pyrochlores, Journal of Magnetism and Magnetic Materials 393, 127-131 (2015)
Christian Pauly et al., Identification of Tellurium based Phase-Change Materials as Strong Topological Insulators, Strong and Weak Topology Probed by Surface Science: Topological Insulator Properties of Phase Change Alloys and Heavy Metal Graphene, 59-103 (2015)
Jacob Gayles et al., Dzyaloshinskii-moriya interaction and Hall effects in the skyrmion phase of Mn 1− x Fe x Ge, Physical review letters 115, 036602 (2015)
TI Spiridonova et al., Interaction of hydrogen with impurities in group IVB metals, Physics of the Solid State 57, 1921-1931 (2015)
Fabian Otte et al., Molecular anisotropic magnetoresistance, Physical Review B 92, 220411 (2015)
John E Inglesfield, Relativistic embedding, The Embedding Method for Electronic Structure (2015)
Fabien Tran et al., Comparison between exact and semilocal exchange potentials: An all-electron study for solids, Physical Review B 91, 165121 (2015)
Gustav Bihlmayer et al., Ab Initio Calculations of Two‐Dimensional Topological Insulators, Topological Insulators: Fundamentals and Perspectives, 101-129 (2015)
Susanne Irmer et al., Spin-orbit coupling in fluorinated graphene, Physical Review B 91, 115141 (2015)

2014

Mohammed Bouhassoune et al., Quantum well states and amplified spin-dependent Friedel oscillations in thin films, Nature communications 5, 5558 (2014)
Matteo Michiardi et al., Bulk band structure of Bi 2 Te 3, Physical Review B 90, 075105 (2014)
Daniel Stoeffler, First principle study of the origin of the large orbital magnetic moment in α− CoV2O6, Thin solid films 563, 24-27 (2014)
Robert Imlau et al., Structural and electronic properties of β-FeSi 2 nanoparticles: The role of stacking fault domains, Physical Review B 89, 054104 (2014)
Bertrand Dupé et al., Tailoring magnetic skyrmions in ultra-thin transition metal films, Nature communications 5, 4030 (2014)
Mario Berljafa et al., A parallel and scalable iterative solver for sequences of dense eigenproblems arising in FLAPW, Parallel Processing and Applied Mathematics: 10th International Conference, PPAM 2013, Warsaw, Poland, September 8-11, 2013, Revised Selected Papers, Part II 10, 395-406 (2014)
Laura Fernández et al., Co nanodot arrays grown on a GdAu2 template: substrate/nanodot antiferromagnetic coupling, Nano letters 14, 2977-2981 (2014)
SV Eremeev et al., Role of surface passivation in the formation of dirac states at polar surfaces of topological crystalline insulators: The case of snte (111), Physical Review B 89, 165424 (2014)
Christoph Friedrich et al., Spin excitations in solids from many-body perturbation theory, First Principles Approaches to Spectroscopic Properties of Complex Materials, 259-301 (2014)
T Fukushima et al., Hubbard U calculations for gap states in dilute magnetic semiconductors, Journal of Physics: Condensed Matter 26, 274202 (2014)
Philippe Czaja et al., Anomalous Hall effect in ferromagnets with Gaussian disorder, Physical Review B 89, 014411 (2014)
Azam Sadeghi et al., Spin Hamiltonian, Emergence of Order Out of a Coulomb Phase and Fake Criticality in the Highly Frustrated Pyrochlore Heisenberg Antiferromagnet FeF3, arXiv:1407.0849 (2014)
K Rahmanizadeh et al., Charge and orbital order at head-to-head domain walls in PbTiO 3, Physical Review B 90, 115104 (2014)
Bernd Zimmermann et al., First-principles analysis of a homochiral cycloidal magnetic structure in a monolayer Cr on W (110), Physical Review B 90, 115427 (2014)
Alexander Steinhoff et al., Influence of excited carriers on the optical and electronic properties of MoS2, Nano letters 14, 3743-3748 (2014)
Vikas Kashid et al., Dzyaloshinskii-Moriya interaction and chiral magnetism in 3 d− 5 d zigzag chains: Tight-binding model and ab initio calculations, Physical Review B 90, 054412 (2014)
Inge Gutheil et al., Performance of dense eigensolvers on BlueGene/Q, Parallel Processing and Applied Mathematics: 10th International Conference, PPAM 2013, Warsaw, Poland, September 8-11, 2013, Revised Selected Papers, Part I 10, 26-35 (2014)
Azam Sadeghi et al., Spin Hamiltonian,{Order Out of a Coulomb Phase} and Pseudo-Criticality in the Highly Frustrated Pyrochlore Heisenberg Antiferromagnet FeF $_ {\bf 3}$ , arXiv:1407.0849 (2014)
Kathleen Feldman et al., The materials genome initiative at the National Science Foundation: a status report after the first year of funded research, JOM 66, 336 (2014)
Suresh Panneerselvam et al., Nanoinformatics: emerging databases and available tools, International journal of molecular sciences 15, 7158-7182 (2014)
Цзя Ци et al., Механизмы диффузии водорода в альфа-фазе циркония: расчеты из первых принципов, Перспективы развития фундаментальных наук: сборник научных трудов XI Международной конференция студентов и молодых ученых, г. Томск, 22-25 апреля 2014 г.—Томск, 2014., 256-258 (2014)
Frank Freimuth et al., Spin-orbit torques in Co/Pt (111) and Mn/W (001) magnetic bilayers from first principles, Physical Review B 90, 174423 (2014)
Wei Zhang et al., Spin Hall effects in metallic antiferromagnets, Physical review letters 113, 196602 (2014)
Sananda Biswas et al., Spin Spirals in Surface Alloys on Ru (0001): A First-principles Study, arXiv:1405.2152 (2014)
M Fähnle et al., Ab‐initio calculations and atomistic calculations on the magnetoelectric effects in metallic nanostructures, physica status solidi (c) 11, 186-192 (2014)
A Eich et al., Intra-and interband electron scattering in a hybrid topological insulator: Bismuth bilayer on Bi 2 Se 3, Physical Review B 90, 155414 (2014)
Towfiq Ahmed et al., G W quasiparticle calculations with spin-orbit coupling for the light actinides, Physical Review B 89, 035104 (2014)
Jürgen Klinkhammer et al., Spin-polarized surface state in euo (100), Physical review letters 112, 016803 (2014)
Wei Han et al., Graphene spintronics, Nature nanotechnology 9, 794-807 (2014)
Lydia El-Kareh et al., A combined experimental and theoretical study of Rashba-split surface states on the Pb/Ag (111) surface, New Journal of Physics 16, 045017 (2014)
Rei Sakuma et al., Ab initio study of the downfolded self-energy for correlated systems: Momentum dependence and effects of dynamical screening, Physical Review B 89, 235119 (2014)

2013

Igor'Pavlovich Rusinov et al., Many-body effects on the width of the band gap in Bi 2 Te 2 X (X= Te, Se, S) topological insulators, JETP letters 98, 397-402 (2013)
Игорь Павлович Русинов et al., Влияние многочастичных эффектов на ширину энергетической щели в топологических изоляторах Bi_2Te_2X (X=Te,Se,S), Письма в Журнал экспериментальной и теоретической физики 98, 452-458 (2013)
IA Nechaev et al., Evidence for a direct band gap in the topological insulator Bi 2 Se 3 from theory and experiment, Physical Review B 87, 121111 (2013)
J Sánchez-Barriga et al., Effect of structural modulation and thickness of a graphene overlayer on the binding energy of the Rashba-type surface state of Ir (111), New Journal of Physics 15, 115009 (2013)
Sergey V Eremeev et al., New topological surface state in layered topological insulators: unoccupied Dirac cone, JETP letters 96, 780-784 (2013)
Ersoy Şaşıoğlu et al., Ab initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets, Physical Review B 88, 134402 (2013)
Ilya A Nechaev et al., Quasiparticle band gap in the topological insulator Bi 2 Te 3, Physical Review B 88, 165135 (2013)
T Eelbo et al., Co atoms on Bi2Se3 revealing a coverage dependent spin reorientation transition, New Journal of Physics 15, 113026 (2013)
Igor P Rusinov et al., Many-body effects on the Rashba-type spin splitting in bulk bismuth tellurohalides, Physical Review B 87, 205103 (2013)
Bartosz Slomski et al., Tuning of the Rashba effect in Pb quantum well states via a variable Schottky barrier, Scientific Reports 3, 1963 (2013)
Irene Aguilera et al., G W study of topological insulators Bi 2 Se 3, Bi 2 Te 3, and Sb 2 Te 3: Beyond the perturbative one-shot approach, Physical Review B 88, 045206 (2013)
Rei Sakuma et al., First-principles calculations of dynamical screened interactions for the transition metal oxides M O (M= Mn, Fe, Co, Ni), Physical Review B 87, 165118 (2013)
Jincheng Li et al., Half-metallicity of the inverse Heusler alloy Mn2CoAl (0 0 1) surface: A first-principles study, Applied surface science 283, 876-880 (2013)
Daniel Stoeffler, First principles study of the spontaneous electric polarization in Ga2− xFexO3, Thin Solid Films 533, 93-96 (2013)
Marjana Ležaić et al., Exchange interactions and local-moment fluctuation corrections in ferromagnets at finite temperatures based on noncollinear density-functional calculations, Physical Review B 88, 134403 (2013)
A Herdt et al., Spin-polarization limit in Bi 2 Te 3 Dirac cone studied by angle-and spin-resolved photoemission experiments and ab initio calculations, Physical Review B 87, 035127 (2013)
J Kirschner et al., Spin-polarized electron scattering from pseudomorphic Au on Ir (001), Physical Review B 88, 125419 (2013)
Martin Schlipf et al., Structural, electronic, and magnetic properties of the europium chalcogenides: A hybrid-functional DFT study, Physical Review B 88, 094433 (2013)
Adam Jacobsson et al., Exchange parameters and adiabatic magnon energies from spin-spiral calculations, Physical Review B 88, 134427 (2013)
R Sakuma et al., Consistent description of the electronic structure of SrVO $_ {3}$ within GW+ DMFT, arXiv:1307.6361 (2013)
Christoph Friedrich et al., Comment on “Nonanalyticity of the optimized effective potential with finite basis sets”, Physical Review A 88, 046501 (2013)
Edoardo Di Napoli et al., Block iterative eigensolvers for sequences of correlated eigenvalue problems, Computer physics communications 184, 2478-2488 (2013)
Şaban Tırpancı et al., Design of half-metallic Heusler-based superlattices with vanishing net magnetization, Journal of Applied Physics 113 (2013)
Lukasz Plucinski et al., Electronic structure, surface morphology, and topologically protected surface states of Sb2Te3 thin films grown on Si (111), Journal of applied physics 113 (2013)
Hunter Sims et al., Effect of local electron-electron correlation in hydrogen-like impurities in Ge, Physical Review B 87, 195120 (2013)
Timo Schena et al., First-principles studies of FeS 2 using many-body perturbation theory in the G 0 W 0 approximation, Physical Review B 88, 235203 (2013)
Tobias Kampfrath et al., Terahertz spin current pulses controlled by magnetic heterostructures, Nature nanotechnology 8, 256-260 (2013)
Solange Di Napoli et al., Magnetism-and impurity-assisted chain creation in Ir and Pt break junctions, arXiv:1309.0487 (2013)
Igor V Silkin et al., Influence of the Ge–Sb sublattice atomic composition on the topological electronic properties of Ge2Sb2Te5, Applied surface science 267, 169-172 (2013)
Irene Aguilera et al., Spin-orbit coupling in quasiparticle studies of topological insulators, Physical Review B 88, 165136 (2013)
Rei Sakuma et al., Electronic structure of SrVO 3 within G W+ DMFT, Physical Review B 88, 235110 (2013)
Vedat Keskin et al., Temperature and Co thickness dependent sign change of the anomalous Hall effect in Co/Pd multilayers: An experimental and theoretical study, Applied Physics Letters 102 (2013)
F Giebels et al., Electron pair emission from W (110): Response to a spin-polarized surface state, Physical Review B 87, 035124 (2013)
Fredrik Nilsson et al., Ab initio calculations of the Hubbard U for the early lanthanides using the constrained random-phase approximation, Physical Review B 88, 125123 (2013)
Marcus Heide et al., Convergence of the Broyden Density Mixing Method in Noncollinear Magnetic Systems, Journal of the Physical Society of Japan 82, 114706 (2013)
D Kutnyakhov et al., Imaging spin filter for electrons based on specular reflection from iridium (001), Ultramicroscopy 130, 63-69 (2013)
Jürgen Weischenberg et al., Scattering-independent anomalous Nernst effect in ferromagnets, physical Review B 87, 060406 (2013)
D Marchenko et al., Spin-resolved photoemission and ab initio theory of graphene/SiC, Physical Review B 88, 075422 (2013)
N Néel et al., Tunneling anisotropic magnetoresistance at the single-atom limit, Physical Review Letters 110, 037202 (2013)
Nguyen H Long et al., Spin-flip hot spots in ultrathin films of monovalent metals: Enhancement and anisotropy of the Elliott-Yafet parameter, Physical Review B 88, 144408 (2013)
F Giebels et al., Spin-orbit effects in two-electron emission from ferromagnetic surfaces, Physical Review B 88, 155422 (2013)
C Richard A Catlow et al., Computational Techniques, Computational Approaches to Energy Materials, 1-28 (2013)
Alberto Crepaldi et al., Combined large spin splitting and one-dimensional confinement in surface alloys, New Journal of Physics 15, 105013 (2013)
Fernando Ardana-Lamas et al., Towards high brightness electron beams from multifilamentary Nb 3 Sn wire photocathode, Physical Review Special Topics-Accelerators and Beams 16, 043401 (2013)
Frank Freimuth et al., Phase-space Berry phases in chiral magnets: Dzyaloshinskii-Moriya interaction and the charge of skyrmions, Physical Review B 88, 214409 (2013)
Ersoy Şaşıoğlu et al., Strong magnon softening in tetragonal FeCo compounds, Physical Review B 87, 020410 (2013)
Kapil Gupta et al., Orbital-ordering-induced ferroelectricity in SrCrO 3, Physical review letters 111, 077601 (2013)
Hongbin Zhang et al., Engineering quantum anomalous Hall phases with orbital and spin degrees of freedom, Physical Review B 87, 205132 (2013)
Martin Gmitra et al., Magnetic control of spin-orbit fields: a first-principles study of Fe/GaAs junctions, Physical Review Letters 111, 036603 (2013)

2012

Pengxiang Xu et al., First-principles electronic structure of β-FeSi 2 and FeS 2, APS March Meeting Abstracts 2012, A33. 003 (2012)
Daniel Stoeffler, First principles study of the electric polarization and of its switching in the multiferroic GaFeO3 system, Journal of Physics: Condensed Matter 24, 185502 (2012)
D Marchenko et al., Giant Rashba splitting in graphene due to hybridization with gold, Nature communications 3, 1232 (2012)
Sergey V Eremeev et al., Ideal two-dimensional electron systems with a giant Rashba-type spin splitting in real materials: surfaces of bismuth tellurohalides, Physical Review Letters 108, 246802 (2012)
Tobias Kampfrath et al., Engineering ultrafast spin currents and terahertz transients by magnetic heterostructures, arXiv:1210.5372 (2012)
Sergey V Eremeev et al., Atom-specific spin mapping and buried topological states in a homologous series of topological insulators, Nature communications 3, 635 (2012)
M Lenertz et al., Magnetic structure of ground and field-induced ordered states of low-dimensional α-CoV 2 O 6: Experiment and theory, Physical Review B 86, 214428 (2012)
D Niesner et al., Unoccupied topological states on bismuth chalcogenides, Physical Review B 86, 205403 (2012)
Javier Junquera et al., Nanosession: 2D Electron Systems‐Atomic Configurations, Frontiers in Electronic Materials: A Collection of Extended Abstracts of the Nature Conference Frontiers in Electronic Materials, June 17th to 20th 2012, Aachen, Germany, 69-80 (2012)
Y Mokrousov et al., Nanosession: Topological Effects, Frontiers in Electronic Materials: A Collection of Extended Abstracts of the Nature Conference Frontiers in Electronic Materials, June 17th to 20th 2012, Aachen, Germany, 109-114 (2012)
Nan Zheng et al., Band-gap and Slater–Pauling rule in half-metallic Ti2-based Heusler alloys: A first-principles study, Journal of magnetism and magnetic materials 324, 3099-3104 (2012)
S Blizak et al., Ab initio investigations of magnetic properties of FeCo monolayer alloy films on Rh (001), Physical Review B 86, 094436 (2012)
Daniel Stoeffler, Ab initio study of the electronic and magnetic properties of Sr2− xLaxFe1+ y/2Mo1− y/2O6 double perovskites, Journal of Physics: Condensed Matter 24, 046004 (2012)
Björn Hardrat et al., One-dimensional ballistic transport with FLAPW Wannier functions, Physical Review B 85, 245412 (2012)
Tobias Burnus et al., Electronic properties of graphene nanoribbons under gate electric fields, arXiv:1209.5280 (2012)
H Sims et al., Theoretical investigation into the possibility of very large moments in Fe 16 N 2, Physical Review B 86, 174422 (2012)
Edoardo Di Napoli et al., Correlations in sequences of generalized eigenproblems arising in Density Functional Theory, Computer physics communications 183, 1674-1682 (2012)
Solange Di Napoli et al., Modeling impurity-assisted chain creation in noble-metal break junctions, Journal of Physics: Condensed Matter 24, 135501 (2012)
James K Glasbrenner et al., First-principles study of spin-disorder resistivity of heavy rare-earth metals: Gd–Tm series, Physical Review B 85, 214405 (2012)
Markus Betzinger et al., Precise response functions in all-electron methods: Application to the optimized-effective-potential approach, Physical Review B 85, 245124 (2012)
Markus Meinert et al., G W study of the half-metallic Heusler compounds Co 2 MnSi and Co 2 FeSi, Physical Review B 86, 245115 (2012)
Honore Djieutedjeu et al., Poster: Spin‐Related Phenomena, Frontiers in Electronic Materials: A Collection of Extended Abstracts of the Nature Conference Frontiers in Electronic Materials, June 17th to 20th 2012, Aachen, Germany, 589-632 (2012)
Sang Wook Han et al., Band-gap expansion in the surface-localized electronic structure of MoS 2 (0002), Physical Review B 86, 115105 (2012)
IV Silkin et al., Natural sulfur-containing minerals as topological insulators with a wide band gap, JETP letters 96, 322-325 (2012)
Björn Hardrat et al., Conductance fingerprints of noncollinear magnetic states in single-atom contacts: A first-principles Wannier-functions study, Physical Review B 86, 165449 (2012)
S Blugel et al., Broken vector spin chirality in biatomic Fe chains on Ir (001), APS March Meeting Abstracts 2012, L8. 008 (2012)
Hongbin Zhang et al., Topological phases of Bi (111) bilayer in an external exchange field, Physical Review B 86, 035104 (2012)
Kourosh Rahmanizadeh et al., First-principles study of intermixing and polarization at the DyScO 3/SrTiO 3 interface, Physical Review B 85, 075314 (2012)
A Herdt et al., On the nature of the spin polarization limit in the warped Dirac cone of the Bi2Te3, arXiv:1210.2241 (2012)
Rei Sakuma et al., Self-energy and spectral function of Ce within the GW approximation, Physical Review B 86, 245126 (2012)
Christoph Richter et al., Poster: Electronic Structure, Lattice Dynamics, and Transport, Frontiers in Electronic Materials: A Collection of Extended Abstracts of the Nature Conference Frontiers in Electronic Materials, June 17th to 20th 2012, Aachen, Germany, 471-522 (2012)
P Moras et al., Electronic states of moiré modulated Cu films, Journal of Physics: Condensed Matter 24, 335502 (2012)
Ersoy Şaşıoğlu et al., Strength of the effective coulomb interaction at metal and insulator surfaces, Physical review letters 109, 146401 (2012)
Y Yoshida et al., Conical spin-spiral state in an ultrathin film driven by higher-order spin interactions, Physical review letters 108, 087205 (2012)
Yong Zhang et al., Half-metallic ferromagnetism in rocksalt NaN and KN from first principles, Journal of magnetism and magnetic materials 324, 2523-2527 (2012)
Marjana Leˇzaic et al., Computational Studies of Insulating Magnetic Oxides, Proceedings: 25 years HLRZ/NIC, 7-8 February 2012, Jülich, Germany. 2012 45, 251 (2012)
D Marchenko et al., Graphene for spintronics: giant Rashba splitting due to hybridization with Au, arXiv:1208.4265 (2012)
Jose I Aliaga et al., Solving dense generalized eigenproblems on multi-threaded architectures, Applied mathematics and computation 218, 11279-11289 (2012)
Z Wei et al., Electron pair emission from surfaces: Diffraction effects, Physical Review B 85, 195120 (2012)
LV Dzemiantsova et al., Magnetic coupling of single Co adatoms to a Co underlayer through a Pd spacer of variable thickness, Physical Review B 86, 094427 (2012)
M Hortamani et al., Role of hybridization in the Rashba splitting of noble metal monolayers on W (110), Physical Review B 86, 235437 (2012)
C Pauly et al., Probing two topological surface bands of Sb 2 Te 3 by spin-polarized photoemission spectroscopy, Physical Review B 86, 235106 (2012)
Hendrik Bentmann et al., Direct observation of interband spin-orbit coupling in a two-dimensional electron system, Physical Review Letters 108, 196801 (2012)
N Néel et al., Energy-resolved spin-polarized tunneling and exchange coupling of Co and Cr atoms on Fe islands on W (110), Physical Review B 85, 155406 (2012)
D Topwal et al., Quantum electron confinement in closely matched metals: Au films on Ag (111), Physical Review B 86, 085419 (2012)

2011

Stefan Blügel, Orbital-dependent functionals in FLAPW: hybrid functionals and optimized effective potentials, APS March Meeting Abstracts 2011, V6. 004 (2011)
Tat'yana Viktorovna Menshchikova et al., Ternary compounds based on binary topological insulators as an efficient way for modifying the Dirac cone, JETP letters 93, 15-20 (2011)
Martin Schlipf et al., HSE hybrid functional within the FLAPW method and its application to GdN, Physical Review B 84, 125142 (2011)
I Galanakis et al., High TC half-metallic fully-compensated ferrimagnetic Heusler compounds, Applied physics letters 99 (2011)
Markus Betzinger et al., Local exact exchange potentials within the all-electron FLAPW method and a comparison with pseudopotential results, Physical Review B 83, 045105 (2011)
KM Seemann et al., Origin of the planar Hall effect in nanocrystalline Co 60 Fe 20 B 20, Physical review letters 107, 086603 (2011)
Ersoy Şaşıoğlu et al., Effective Coulomb interaction in transition metals from constrained random-phase approximation, Physical Review B 83, 121101 (2011)
IV Silkin et al., Three-and two-dimensional topological insulators in Pb 2 Sb 2 Te 5, Pb 2 Bi 2 Te 5, and Pb 2 Bi 2 Se 5 layered compounds, JETP letters 94, 217-221 (2011)
Christoph Friedrich et al., Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide, Physical Review B 83, 081101 (2011)
Hongbin Zhang et al., Role of spin-flip transitions in the anomalous Hall effect of FePt alloy, Physical review letters 106, 117202 (2011)
R Sakuma et al., G W calculations including spin-orbit coupling: Application to Hg chalcogenides, Physical Review B 84, 085144 (2011)
Radhakrishnan Balu et al., Effect of Electric Field on the Band Structure of Graphene/BN and BN/BN Bilayers, arXiv:1108.1814 (2011)
Marjana Ležaić et al., Complex magnetic behavior and high spin polarization in Fe 3− x Mn x Si alloys, Physical Review B 83, 094434 (2011)
Torbjörn Björkman, CIF2Cell: Generating geometries for electronic structure programs, Computer Physics Communications 182, 1183-1186 (2011)
Sergej Subkow et al., Electron theory of magnetoelectric effects in metallic ferromagnetic nanostructures, Physical Review B 84, 054443 (2011)
Hongbin Zhang et al., Anisotropic intrinsic anomalous Hall effect in ordered 3 d Pt alloys, Physical Review B 84, 024401 (2011)
Radhakrishnan Balu et al., Modulation of Band Gap with External Perturbations of Functionalized Graphene Bilayers, Fast Methods for Long-Range Interactions in Complex Systems, 3 (2011)
TO Wehling et al., Strength of effective coulomb interactions in graphene and graphite, Physical review letters 106, 236805 (2011)
F Giebels et al., Spin-dependent two-electron emission from ferromagnetic Fe (001), Physical Review B 84, 165421 (2011)
Ivetta Slipukhina et al., Ferromagnetic Spin Coupling of 2 p Impurities in Band Insulators Stabilized by an Intersite Coulomb Interaction: Nitrogen-Doped MgO, Physical review letters 107, 137203 (2011)
SV Eremeev et al., Ab initio electronic structure of thallium-based topological insulators, Physical Review B 83, 205129 (2011)
Hendrik Bentmann et al., Spin orientation and sign of the Rashba splitting in Bi/Cu (111), Physical Review B 84, 115426 (2011)
ЮМ Коротеев et al., Миграция водорода в палладии: расчеты из первых принципов, Физика твердого тела 53, 842-846 (2011)
Yu M Koroteev et al., Hydrogen migration in palladium: First-principles calculations, Physics of the Solid State 53, 896-900 (2011)
FO Schumann et al., Surface state and resonance effects in electron-pair emission from Cu (111), Physical Review B 84, 125106 (2011)
Marjana Ležaić et al., High-temperature multiferroicity and strong magnetocrystalline anisotropy in 3 d-5 d double perovskites, Physical Review B 83, 024410 (2011)
Toru Hirahara et al., Interfacing 2D and 3D topological insulators: Bi (111) bilayer on Bi 2 Te 3, Physical review letters 107, 166801 (2011)
D Wortmann et al., Influence of the electronic structure on tunneling through ferroelectric insulators: Application to BaTiO 3 and PbTiO3 3, Physical Review B 83, 155114 (2011)
JM An et al., First-principles study of phase stability of Gd-doped EuO and EuS, Physical Review B 83, 064105 (2011)
Jürgen Weischenberg et al., Ab initio theory of the scattering-independent anomalous Hall effect, Physical review letters 107, 106601 (2011)
SE Chamberlin et al., Role of hydrogen on the ZnO (000 1)-(1× 1) surface, Physical Review B 84, 075437 (2011)
Ruijuan Xiao et al., Density functional investigation of rhombohedral stacks of graphene: Topological surface states, nonlinear dielectric response, and bulk limit, Physical Review B 84, 165404 (2011)
Franziska Schubert et al., Noncollinear magnetism in freestanding and supported monatomic Mn chains, Physical Review B 83, 165442 (2011)

2010

Markus Betzinger et al., All-electron Hybrid Functional Treatment of Oxides using the FLAPW Method, APS March Meeting Abstracts 2010, A23. 006 (2010)
Christoph Friedrich et al., All-electron GW calculations for perovskite transition-metal oxides, APS March Meeting Abstracts 2010, X23. 006 (2010)
Kourosh Rahmanizadeh et al., Mixed interface and charge neutrality in the oxide heterostructure DyScO 3/SrTiO 3, Verhandlungen der Deutschen Physikalischen Gesellschaft (2010)
Christian Thierfelder et al., Do we know the band gap of lithium niobate?, physica status solidi c 7, 362-365 (2010)
Christoph Friedrich et al., Efficient implementation of the G W approximation within the all-electron FLAPW method, Physical Review B 81, 125102 (2010)
Tomoya Ono et al., Real-space electronic structure calculations with full-potential all-electron precision for transition metals, Physical Review B 82, 205115 (2010)
Arno Schindlmayr et al., First-principles calculation of electronic excitations in solids with spex, Zeitschrift für Physikalische Chemie 224, 357-368 (2010)
Samir Abdelouahed et al., Spin-split electronic states in graphene: Effects due to lattice deformation, Rashba effect, and adatoms by first principles, Physical Review B 82, 125424 (2010)
Markus Betzinger et al., Hybrid functionals within the all-electron FLAPW method: implementation and applications of PBE0, Physical Review B 81, 195117 (2010)
Frank Freimuth et al., Anisotropic spin Hall effect from first principles, Physical review letters 105, 246602 (2010)
Li Guan-Nan et al., Effect of local atomic disorder on the half-metallicity of full-Heusler Co2FeSi alloy: a first-principles study, Chinese Physics B 19, 097102 (2010)
Edoardo Di Napoli et al., Matrix Structure Exploitation in Generalized Eigenproblems Arising in Density Functional Theory, AIP Conference Proceedings 1281, 937-940 (2010)
Ersoy Şaşıoğlu et al., Wannier-function approach to spin excitations in solids, Physical Review B 81, 054434 (2010)
FO Schumann et al., Spin-resolved mapping of spin contribution to exchange-correlation holes, Physical review letters 104, 087602 (2010)
M Alouani et al., Effect of Spin-Orbit Coupling on the Magnetic Properties of Materials: Results, Advances in the Atomic-Scale Modeling of Nanosystems and Nanostructured Materials, 309-341 (2010)
A Boussendel et al., Effect of substrate strain on calculated magnetic properties and magnetic anisotropy energy of CoO, Physical Review B 81, 184432 (2010)
Gustav Bihlmayer et al., Surface-and edge-states in ultrathin Bi–Sb films, New Journal of Physics 12, 065006 (2010)
Stefan Mathias et al., Quantum-well-induced giant spin-orbit splitting, Physical review letters 104, 066802 (2010)
David Serrate et al., Imaging and manipulating the spin direction of individual atoms, Nature Nanotechnology 5, 350-353 (2010)
KM Seemann et al., Spin-Orbit Strength Driven Crossover between Intrinsic and Extrinsic Mechanisms of the Anomalous Hall Effect in the Epitaxial L 1 0-Ordered Ferromagnets FePd and FePt, Physical review letters 104, 076402 (2010)
D Stoeffler, Electronic Structure and Magnetism of Double Perovskite Systems, Advances in the Atomic-Scale Modeling of Nanosystems and Nanostructured Materials, 197-226 (2010)
Gustav Bihlmayer et al., Anisotropic Magnetic Interactions in Low Dimensions, NIC Symposium 2010: Proceedings, 24-25 February 2010, Jülich, Germany 3, 175 (2010)
Sudhir K Pandey, Correlation induced half-metallicity in a ferromagnetic single-layered compound: Sr 2 CoO 4, Physical Review B 81, 035114 (2010)
Alexander Thiess et al., Competing magnetic anisotropies in atomic-scale junctions, Physical Review B 81, 054433 (2010)
P Moras et al., Probing the electronic transmission across a buried metal/metal interface, Physical Review B 82, 155427 (2010)
M Waśniowska et al., Real space observation of spin frustration in Cr on a triangular lattice, Physical Review B 82, 012402 (2010)
C Clavero et al., Island-assisted interface alloying and magnetic polarization at submonolayer V/Cr (001) interfaces, Physical Review B 82, 085445 (2010)
Yousef Saad et al., Numerical methods for electronic structure calculations of materials, SIAM review 52, 3-54 (2010)
I Krug et al., Extrinsic screening of ferroelectric domains in Pb (Zr0. 48Ti0. 52) O3, Applied physics letters 97 (2010)
Paolo Ferriani et al., Origin of the spin polarization of magnetic scanning tunneling microscopy tips, Physical Review B 82, 054411 (2010)

2009

Christoph Friedrich et al., Efficient all-electron GW calculations of complex semiconductors, APS March Meeting Abstracts, T13. 015 (2009)
Daniel Wortmann et al., Electric field control of the magnetic anisotropy of ultra-thin Fe films, Verhandlungen der Deutschen Physikalischen Gesellschaft (2009)
Daniel Wortmann et al., Spin-polarized tunneling through SrTiO {sub 3} and BaTiO {sub 3} barriers, Verhandlungen der Deutschen Physikalischen Gesellschaft (2009)
M Weinert et al., FLAPW: applications and implementations, Journal of Physics: Condensed Matter 21, 084201 (2009)
Samir Abdelouahed et al., Magnetic anisotropy in Gd, GdN, and GdFe 2 tuned by the energy of gadolinium 4 f states, Physical Review B 79, 054406 (2009)
Alexander Thiess et al., Magnetically hindered chain formation in transition-metal break junctions, Physical review letters 103, 217201 (2009)
Siqi Shi et al., Magnetism of chromia from first-principles calculations, Physical Review B 79, 104404 (2009)
Christoph Friedrich et al., Efficient calculation of the Coulomb matrix and its expansion around k= 0 within the FLAPW method, Computer physics communications 180, 347-359 (2009)
Li Guan-Nan et al., First-principles study on the half-metallicity of half-Heusler alloys: XYZ (X= Mn, Ni; Y= Cr, Mn; Z= As, Sb), Chinese Physics Letters 26, 107101 (2009)
N Baadji et al., Calculated magnetic X-ray circular dichroism of half-metal CrO2, Europhysics Letters 87, 27004 (2009)
Shen Jing-Qin et al., First-principles investigation of the electronic structure and magnetism of eskolaite, Chinese Physics B 18, 2551 (2009)
Silvia Picozzi, Il progetto BISMUTH e la partnership con il CASPUR, CASPUR Annual Report, 79-82 (2009)
A Droghetti et al., MgN: a possible material for spintronic applications, Physical Review B 80, 235310 (2009)
F Giebels et al., Positron-induced emission of electron–positron pairs from solid surfaces, Journal of Physics: Condensed Matter 21, 355002 (2009)
Hendrik Bentmann et al., Origin and manipulation of the Rashba splitting in surface alloys, Europhysics Letters 87, 37003 (2009)
David B Williams et al., Fine Structure and Finer Details, Transmission Electron Microscopy: A Textbook for Materials Science, 741-760 (2009)
O Krupin et al., Rashba effect at the surfaces of rare-earth metals and their monoxides, New journal of physics 11, 013035 (2009)
MI Trioni et al., Dynamics of electron distributions probed by helium scattering, Journal of Physics: Condensed Matter 21, 264003 (2009)
P Moras et al., Influence of the substrate bands on the s p-levels topology of Ag films on Ge (111), Physical Review B 80, 205418 (2009)
B Hardrat et al., Complex magnetism of iron monolayers on hexagonal transition metal surfaces from first principles, Physical Review B 79, 094411 (2009)
Silvia Picozzi et al., First principles studies of multiferroic materials, Journal of Physics: Condensed Matter 21, 303201 (2009)
平原徹平原, ビスマス超薄膜の電子構造: Rashba 効果と量子サイズ効果及びその協奏, Journal of the Vacuum Society of Japan 52, 582-588 (2009)
ЮМ Коротеев et al., Структурная стабильность и электронные свойства системы Zr− He: расчеты из первых принципов, Физика твердого тела 51, 1509-1516 (2009)
Yu M Koroteev et al., Structure stability and electronic properties of the Zr-He system: First-principles calculations, Physics of the Solid State 51, 1600-1607 (2009)
SE Chamberlin et al., Geometric structure of TiO2 (0 1 1)(2× 1) surface by low energy electron diffraction (LEED), Surface science 603, 3367-3373 (2009)
M Heide et al., Describing Dzyaloshinskii–Moriya spirals from first principles, Physica B: Condensed Matter 404, 2678-2683 (2009)

2008

M Heide et al., Dzyaloshinskii-Moriya interaction accounting for the orientation of magnetic domains in ultrathin films: Fe/W (110), Physical Review B 78, 140403 (2008)
Kirill D Belashchenko et al., Role of covalent Fe-As bonding in the magnetic moment formation and exchange mechanisms in iron-pnictide superconductors, Physical Review B 78, 212505 (2008)
F Freimuth et al., Maximally localized Wannier functions within the FLAPW formalism, Physical Review B 78, 035120 (2008)
P Ferriani et al., Atomic-scale spin spiral with a unique rotational sense: Mn monolayer on W (001), Physical review letters 101, 027201 (2008)
E Pavarini et al., Effect of high pressure on competing exchange couplings in Li 2 VOSiO 4, Physical Review B 77, 014425 (2008)
Arash A Mostofi et al., wannier90: A tool for obtaining maximally-localised Wannier functions, Computer physics communications 178, 685-699 (2008)
Daniel Stoeffler, Electronic structure and magnetic properties of Ca3Co2O6 cobaltites: Intrachain magnetic ordering, Microelectronic Engineering 85, 2451-2455 (2008)
Toru Hirahara et al., Origin of the surface-state band-splitting in ultrathin Bi films: from a Rashba effect to a parity effect, New journal of physics 10, 083038 (2008)
PH Zhou et al., One-Dimensional 3 d Electronic Bands of Monatomic Cu Chains, Physical review letters 101, 036807 (2008)
D Stoeffler, First principle study of the electronic structure of Sr 2 FeMoO 6/SrTiO 3 multilayers with and without interfacial Fe deficiency, The European Physical Journal B 62, 19-25 (2008)
Silvia Picozzi et al., Ab-initio study of exchange constants and electronic structure in diluted magnetic group-IV semiconductors, New Journal of Physics 10, 055017 (2008)
A Kahoul et al., Effect of La doping on the properties of Sr2− xLaxFeMoO6 double perovskite, Journal of Applied Physics 104 (2008)
Xin-Xin ZHAO et al., First-Principle Calculations on the Atomic Geometry and Electronic States of COMonolayer on Cu (001) Surface, Acta Physico-Chimica Sinica 24, 127-132 (2008)
Yu M Koroteev et al., First-principles investigation of structural and electronic properties of ultrathin Bi films, Physical Review B 77, 045428 (2008)
J Hugo Dil et al., Rashba-type spin-orbit splitting of quantum well states in ultrathin Pb films, Physical review letters 101, 266802 (2008)
B Hardrat et al., Intriguing magnetism of Fe monolayers on hexagonal transition-metal surfaces, arXiv:0811.0990 (2008)
L Sacharow et al., Anisotropic superexchange in one-dimensional Fe-chains on InAs (1 1 0), Surface science 602, 3297-3302 (2008)
Silvia Picozzi et al., Microscopic mechanisms for improper ferroelectricity in multiferroic perovskites: a theoretical review, Journal of Physics: Condensed Matter 20, 434208 (2008)
Kunihiko Yamauchi et al., Magnetically induced ferroelectricity in orthorhombic manganites: Microscopic origin and chemical trends, Physical Review B 78, 014403 (2008)
A Thiess et al., Theory and application of chain formation in break junctions, Nano letters 8, 2144-2149 (2008)

2007

Bjoern Hardrat et al., Non-collinear magnetic order in one monolayer Fe on Ru (0001), Verhandlungen der Deutschen Physikalischen Gesellschaft 42 (2007)
M Ležaić et al., First-principles prediction of high Curie temperature for ferromagnetic bcc-Co and bcc-FeCo alloys and its relevance to tunneling magnetoresistance, Applied physics letters 90 (2007)
Samir Abdelouahed et al., Electronic structure and x-ray magnetic circular dichroism of gadolinium beyond the local spin density approximation, Physical Review B 75, 094428 (2007)
P Ferriani et al., Magnetic phase control in monolayer films by substrate tuning, Physical review letters 99, 187203 (2007)
Samir Abdelouahed et al., Calculated electronic properties and structural phase transitions of GdN pnictide under hydrostatic pressure, Physical Review B 76, 214409 (2007)
S Picozzi et al., Oxygen vacancies and induced changes in the electronic and magnetic structures of La 0.66 Sr 0.33 Mn O 3: A combined ab initio and photoemission study, Physical Review B 75, 094418 (2007)
Guofeng Wang et al., Electronic structure of the thermoelectric materials Bi 2 Te 3 and Sb 2 Te 3 from first-principles calculations, Physical Review B 76, 075201 (2007)
J Enkovaara et al., Spin-polarized tunneling between an antiferromagnet and a ferromagnet: First-principles calculations and transport theory, Physical Review B 76, 054437 (2007)
Y Mokrousov et al., Magnetic order and exchange interactions in monoatomic 3 d transition-metal chains, Physical Review B 75, 104413 (2007)
Ning Wu et al., The electronic band structure of CoS2, Journal of Physics: Condensed Matter 19, 156224 (2007)
Gustav Bihlmayer et al., Enhanced Rashba spin-orbit splitting in Bi∕ Ag (111) and Pb∕ Ag (111) surface alloys from first principles, Physical Review B 75, 195414 (2007)
Daniel Stoeffler, Ab initio study of the electronic structure of Sr2FeMoO6/SrTiO3 multilayers with Fe deficient interfaces, Materials Science and Engineering: B 144, 11-14 (2007)
Shin Yaginuma et al., Electronic structure of ultrathin bismuth films with A7 and black-phosphorus-like structures, journal of the physical society of japan 77, 014701 (2007)
B Koslowski et al., Evaluation of scanning tunneling spectroscopy data: Approaching a quantitative determination of the electronic density of states, Physical Review B 75, 035421 (2007)
M Bode et al., On the preparation and electronic properties of clean W (1 1 0) surfaces, Surface science 601, 3308-3314 (2007)
Kirsten von Bergmann et al., Complex magnetism of the Fe monolayer on Ir (111), New Journal of Physics 9, 396 (2007)
Y Mokrousov et al., The interplay of structure and spin–orbit strength in the magnetism of metal–benzene sandwiches: from single molecules to infinite wires, Nanotechnology 18, 495402 (2007)
A Hanuschkin et al., Image potential and field states at Ag (100) and Fe (110) surfaces, Physical Review B 76, 165417 (2007)
Wolf-Dieter Schöne, Theoretical determination of electronic lifetimes in metals, Progress in surface science 82, 161-192 (2007)

2006

Daniel Stoeffler et al., Ab initio electronic structure and magnetism in Sr2XMoO6 (X= Fe or Co) double perovskite systems: a GGA and GGA+ U comparative study, Journal of Physics: Condensed Matter 18, 11291 (2006)
T Fix et al., Diode effect in all-oxide Sr2FeMoO6-based magnetic tunnel junctions, Journal of Applied Physics 99 (2006)
Juarez LF Da Silva et al., All-electron first-principles investigations of the energetics of vicinal Cu surfaces, Physical Review B 73, 125402 (2006)
Daniel Stoeffler et al., Ab initio study of the electronic structure of Sr2FeMoO6 double perovskites presenting oxygen vacancies or/and antisite imperfections, Materials Science and Engineering: B 126, 133-138 (2006)
AV Postnikov et al., Exchange parameters in Fe-based molecular magnets, Computational materials science 36, 91-95 (2006)
H Ishida et al., Electronic structure of SrVO 3 (001) surfaces: a local-density approximation plus dynamical mean-field theory calculation, Physical Review B 73, 245421 (2006)
S Picozzi et al., First-principles stabilization of an unconventional collinear magnetic ordering in distorted manganites, Physical Review B 74, 094402 (2006)
S Picozzi et al., Electronic structure and exchange constants in magnetic semiconductor digital alloys: chemical and band‐gap effects, physica status solidi (a) 203, 2738-2745 (2006)
Corina Etz et al., First principle study of the magnetism of Sr 2 CoMoO 6-δ (δ= 0, 1/2) double perovskites, The European Physical Journal B-Condensed Matter and Complex Systems 54, 429-434 (2006)
Chunlan Ma et al., Ab initio electronic and magnetic structure in La0. 66Sr0. 33MnO3: strain and correlation effects, Journal of Physics: Condensed Matter 18, 7717 (2006)
Guofeng Wang et al., Investigation of effective mass of carriers in Bi2Te3Sb2Te3 superlattices via electronic structure studies on its component crystals, Applied Physics Letters 89 (2006)
M Heide et al., Spin orbit driven physics at surfaces, Newsletter of the Psi-K Network 78 (2006)
S Baud et al., Relaxation effects on the magnetism of decorated step edges: Co∕ Pt (664), Physical Review B 73, 104427 (2006)
S Bauda G Bihlmayerb et al., First-principles investigation of Co wires at Pt (111) step-edges, Verhandlungen der Deutschen Physikalischen Gesellschaft 41 (2006)
Juarez LF Da Silva et al., Linear scaling of the interlayer relaxations of the vicinal Cu (p, p, p− 2) surfaces with the number of atom-rows in the terraces, Surface science 600, 3008-3014 (2006)
Alessandra Continenza et al., First-principles approach to Mn-doped group IV semiconductors: comparison with experiments and outlook, Advances in Science and Technology 52, 11-20 (2006)
Marjana Ležaić et al., Scanning tunnelling microscopy of surfaces of half-metals: an ab− initio study on NiMnSb (001), Journal of Physics D: Applied Physics 39, 797 (2006)
Andrei V Postnikov et al., Density functional studies of molecular magnets, physica status solidi (b) 243, 2533-2572 (2006)
F Meier et al., Spin-dependent electronic and magnetic properties of Co nanostructures on Pt (111) studied by spin-resolved scanning tunneling spectroscopy, Physical Review B 74, 195411 (2006)
M Ležaić et al., Thermal collapse of spin polarization in half-metallic ferromagnets, Physical review letters 97, 026404 (2006)
Sergey Y Sarkisov et al., Transition-metal doping of semiconducting chalcopyrites: half-metallicity and magnetism, Journal of Physics: Condensed Matter 19, 016210 (2006)
Christoph Friedrich et al., Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method, Physical Review B 74, 045104 (2006)
Liviu Chioncel et al., Half-metallic ferromagnetism induced by dynamic electron correlations in VAs, Physical review letters 96, 197203 (2006)
Daniel Wortmann, Ab Initio Description of Electronic Transport, Computational Nanoscience: Do It Yourself, 469-490 (2006)
S Baud et al., First-principles investigation of Co wires at Pt (1 1 1) step-edges, Surface science 600, 4301-4304 (2006)
K Von Bergmann et al., Observation of a complex nanoscale magnetic structure in a hexagonal Fe monolayer, Physical review letters 96, 167203 (2006)
Gustav Bihlmayer et al., Ultra-thin magnetic films and magnetic nanostructures on surfaces, NIC Series 32, 151-158 (2006)
P Moras et al., Probing quasiparticle states bound by disparate periodic potentials, Physical review letters 97, 206802 (2006)
D Wegner et al., Surface electronic structures of La (0001) and Lu (0001), Physical Review B 73, 115403 (2006)
Yuriy Mokrousov et al., Giant magnetocrystalline anisotropies of 4 d transition-metal monowires, Physical review letters 96, 147201 (2006)
O Andreyev et al., Spin-resolved two-photon photoemission study of the surface resonance state on Co∕ Cu (001), Physical Review B 74, 195416 (2006)
M Bode et al., Atomic spin structure of antiferromagnetic domain walls, Nature materials 5, 477-481 (2006)
M Ondráček et al., Chemical ordering and composition fluctuations at the (001) surface of the Fe 64 Ni 36 Invar alloy, Physical Review B 74, 235437 (2006)
M Ondracek et al., Chemical ordering and composition fluctuations at the (001) surface of the Fe-Ni Invar alloy, cond-mat/0612262 (2006)
Martin Ondrácek et al., Surface resonance on the NiFe (001) alloy surface, Czechoslovak Journal of Physics 56, 69-74 (2006)
Gustav Bihlmayer et al., The Rashba-effect at metallic surfaces, surface science 600, 3888-3891 (2006)
L Ottaviano et al., Phase separation and dilution in implanted MnxGe1− x alloys, Applied Physics Letters 88 (2006)
L Ottaviano et al., Nanometer-scale spatial inhomogeneities of the chemical and electronic properties of an ion implanted Mn–Ge alloy, Surface science 600, 4723-4727 (2006)

2005

T Fix et al., Effects of strain relaxation on the electronic properties of epitaxial Sr2FeMoO6 grown by pulsed laser deposition on SrTiO3 (001), Journal of applied physics 98 (2005)
Daniel Stoeffler et al., Oxygen vacancies or/and antisite imperfections in Sr2FeMoO6 double perovskites: an ab initio investigation, Journal of Physics: Condensed Matter 17, 6415 (2005)
Iosif Galanakis et al., Interface properties of Ni Mn Sb∕ In P and Ni Mn Sb∕ Ga As contacts, Physical Review B 71, 214431 (2005)
Juarez LF Da Silva, All-electron first-principles calculations of clean surface properties of low-miller-index al surfaces, Physical Review B 71, 195416 (2005)
A Kubetzka et al., Revealing antiferromagnetic order of the Fe monolayer on W (001): Spin-polarized scanning tunneling microscopy and first-principles calculations, Physical review letters 94, 087204 (2005)
Juarez LF Da Silva et al., First-principles investigation of the role of registry relaxations on stepped Cu (100) surfaces, Physical Review B 72, 033405 (2005)
S Colis et al., Structural defects in Sr2FeMoO6 double perovskite: Experimental versus theoretical approach, Journal of applied physics 98 (2005)
Daniel Stoeffler et al., Ab initio investigation of the electronic structure of Sr2FeMoO6 double perovskites presenting imperfections, Journal of magnetism and magnetic materials 290, 400-404 (2005)
Y Mokrousov et al., Magnetism in Molecular Vanadium‐Benzene Sandwiches, AIP Conference Proceedings 786, 444-447 (2005)
D Wortmann et al., Embedded Green-function formulation of tunneling conductance: Bardeen versus Landauer approaches, Physical Review B 72, 235113 (2005)
P Ferriani et al., Unexpected trend of magnetic order of 3 d transition-metal monolayers on W (001), Physical Review B 72, 024452 (2005)
O Krupin et al., Rashba effect at magnetic metal surfaces, Physical Review B 71, 201403 (2005)
Phivos Mavropoulos et al., Half-metallic ferromagnets for magnetic tunnel junctions by ab initio calculations, Physical Review B 72, 174428 (2005)
Ivo Kabadshow, Available atomic scale simulation software packages, Technische Universitat Chemnitz, Studienarbeit, 1-35 (2005)

2004

S Baud et al., Comparative study of ab initio and tight-binding electronic structure calculations applied to platinum surfaces, Physical Review B 70, 235423 (2004)
Juarez LF Da Silva et al., First-principles investigation of the multilayer relaxation of stepped Cu surfaces, Physical Review B 69, 245411 (2004)
D Wortmann et al., Ab initio calculations of interface effects in tunnelling through MgO barriers on Fe (100), Journal of Physics: Condensed Matter 16, S5819 (2004)
Juarez LF Da Silva et al., Trend for the multilayer relaxation sequence of stepped Cu surfaces, Physical Review B 70, 245432 (2004)
J Wiebe et al., Scanning tunneling spectroscopy on Co (0001): Spectroscopic signature of stacking faults and dislocation lines, Physical Review B 70, 035404 (2004)
L Sacharow et al., High spin polarization at the interface between a Fe monolayer and InAs (110), Physical Review B 69, 085317 (2004)

2003

C Busse et al., Tunneling voltage dependent heights of faulted and unfaulted Ir islands on Ir (111), Physical Review B 68, 201401 (2003)
Jan Klijn et al., STM measurements on the InAs (110) surface directly compared with surface electronic structure calculations, Physical Review B 68, 205327 (2003)
Nicola A Spaldin et al., Computational design of multifunctional materials, Journal of Solid State Chemistry 176, 615-632 (2003)

2002

D Wortmann et al., Ab initio Green-function formulation of the transfer matrix: Application to complex band structures, Physical Review B 65, 165103 (2002)
D Wortmann et al., Embedded Green-function approach to the ballistic electron transport through an interface, Physical Review B 66, 075113 (2002)
V Blum et al., Structure of the c (2× 2)-Br/Pt (110) surface, Physical Review B 65, 165408 (2002)
M Bode et al., Structural, electronic, and magnetic properties of a Mn monolayer on W (110), Physical Review B 66, 014425 (2002)
M Bode et al., Magnetization-direction-dependent local electronic structure probed by scanning tunneling spectroscopy, Physical review letters 89, 237205 (2002)
MMJ Bischoff et al., Scanning tunneling spectroscopy on clean and contaminated V (001), Surface science 513, 9-25 (2002)
Heiko Appel et al., Static and time-dependent many-body effects via density-functional theory, NIC Series 10 (2002)
Wolfgang Bergermayer et al., Superstructures of carbon on V (100), Surface science 497, 294-304 (2002)

2001

S Heinze et al., First‐Principles Interpretation of Scanning Tunneling Microscopy Applied to Transition‐Metal Surfaces: Buried CuIr/Cu (001) Surface Alloys, physica status solidi (a) 187, 215-226 (2001)
F Máca et al., Ab initio simulations and STM-images for Co/Pt (1 1 0) surfaces, Surface science 482, 844-849 (2001)

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