Refereed journals contributions 2012
Structure and dynamics in amorphous tellurium and Ten clusters: A density functional study
Physical review / B 85(13), 134103 (2012) [10.1103/PhysRevB.85.134103]
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Amorphous structures of Ge/Sb/Te alloys: Density functional simulations
Physica status solidi / B 249(10), 1851–1860 (2012) [10.1002/pssb.201200393]
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Precise response functions in all-electron methods: Application to the optimized-effective-potential approach
Physical review / B 85(24), 245124 (2012) [10.1103/PhysRevB.85.245124]
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Ab initio investigations of magnetic properties of FeCo monolayer alloy films on Rh(001)
Physical review / B 86(9), 094436 (2012) [10.1103/PhysRevB.86.094436]
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Preconditioning systems arising from the KKR Green function method using block-circulant matrices
Linear algebra and its applications 436, 436 - 446 (2012) [10.1016/j.laa.2011.05.019]
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Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction from a molecular point of view
Journal of physics / Condensed matter 24, 424214 (2012) [10.1088/0953-8984/24/42/424214]
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Semiempirical van der Waals interactions versus ab initio nonlocal correlation effects in the thiophene-Cu(111) system
Physical review / B 86(8), 085439 (2012) [10.1103/PhysRevB.86.085439]
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Weak antiferromagnetic superexchange interaction in fcc C60Hn
Physical review / B 86(8), 081415 (2012) [10.1103/PhysRevB.86.081415]
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Self-Affine Elastic Contacts: Percolation and Leakage
Physical review letters 108, 244301 (2012) [10.1103/PhysRevLett.108.244301]
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Correlations in sequences of generalized eigenproblems arising in Density Functional Theory
Computer physics communications 183, 1674 - 1682 (2012) [10.1016/j.cpc.2012.03.006]
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Modelling impurity-assisted chain creation in noble-metal break junctions
Journal of physics / Condensed matter 24, 135501 (2012) [10.1088/0953-8984/24/13/135501]
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Maximally localized Wannier functions in LaMnO 3 within PBE + U , hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for e g perovskites
Journal of physics / Condensed matter 24(23), 235602 (2012) [10.1088/0953-8984/24/23/235602]
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Hybrid functionals and GW approximation in the FLAPW method
Journal of physics / Condensed matter 24, 293201 (2012) [10.1088/0953-8984/24/29/293201]
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Ab-initio calculation of effective exchange interactions, spin waves, and Curie temperature in L21- and L12-type local moment ferromagnets
Journal of materials science 47(21), 7678 - 7685 (2012) [10.1007/s10853-012-6285-6]
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Half-metallic antiferromagnetism in Cr_{2+x}Se (0≤x≤1): A first-principles study
Physical review / B 86(13), 134427 (2012) [10.1103/PhysRevB.86.134427]
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Observation of Complex Bound States in the Spin-1/2 Heisenberg XXZ Chain Using Local Quantum Quenches
Physical review letters 108(7), 077206 (2012) [10.1103/PhysRevLett.108.077206]
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Catalytic growth of N-doped MgO on Mo(001)
Physical review / B 86(7), 075455 (2012) [10.1103/PhysRevB.86.075455]
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One-dimensional ballistic transport with FLAPW Wannier functions
Physical review / B 85(24), 245412 (2012) [10.1103/PhysRevB.85.245412]
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Conductance fingerprints of noncollinear magnetic states in single-atom contacts: A first-principles Wannier-functions study
Physical review / B 86(16), 165449 (2012) [10.1103/PhysRevB.86.165449]
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Lifetime reduction of surface states at Cu, Ag, and Au(111) caused by impurity scattering
Physical review / B 86(12), 125444 (2012) [10.1103/PhysRevB.86.125444]
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Gitter aus magnetischen Wirbeln
Physik in unserer Zeit 43, 6 - 7 (2012) [10.1002/piuz.201290012]
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Finding stable minima using a nudged-elastic-band-based optimization scheme
Physical review / E 85(5), 056709 (2012) [10.1103/PhysRevE.85.056709]
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First-order metal-to-metal phase transition and non-Fermi-liquid behavior in a two-dimensional Mott insulating layer adsorbed on a metal surface
Physical review / B 85(4), 045112 (2012) [10.1103/PhysRevB.85.045112]
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Coulomb blockade and Kondo effect in the electronic structure of Hubbard molecules connected to metallic leads: A finite-temperature exact-diagonalization study
Physical review / B 86(20), 205115 (2012) [10.1103/PhysRevB.86.205115]
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Octithiophene on Cu(111) and Au(111): Formation and Electronic Structure of Molecular Chains and Films
Journal of nanoscience and nanotechnology 12(5), 4007 - 4011 (2012) [10.1166/jnn.2012.5860]
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Amorphous Ge_15Te_85: density functional, high-energy x-ray and neutron diffraction study
Journal of physics / Condensed matter 24, 015802 (2012) [10.1088/0953-8984/24/1/015802]
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Nucleus-driven crystallization of amorphous Ge_2Sb_2Te_5: A density functional study
Physical review / B 86(14), 144113 (2012) [10.1103/PhysRevB.86.144113]
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Magnetodielectric effect and phonon properties of compressively strained EuTiO3 thin films deposited on (001)(LaAlO3)0.29-(SrAl1/2Ta1/2O3)0.71
Physical review / B 85(9), 094435 (2012) [10.1103/PhysRevB.85.094435]
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Atom-by-atom engineering and magnetometry of tailored nanomagnets
Nature physics 8, 497 - 503 (2012) [10.1038/nphys2299]
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Theoretical Prediction and Direct Observation of Metastable Non-Polar Regions in Domain Structure of Sn 2 P 2 S 6 Ferroelectrics with Triple-Well Potential
Ferroelectrics 438(1), 55 - 67 (2012) [10.1080/00150193.2012.741935]
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Rubidium superoxide: A p-electron Mott insulator
Physical review / B 86(7), 075130 (2012) [10.1103/PhysRevB.86.075130]
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Arylthio-substituted coronenes as tailored building blocks for molecular electronics
Physical Chemistry Chemical Physics 14, 1635 - 1641 (2012) [10.1039/c2cp23241c]
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Reply to the “Discussion of the Paper by Krick et al.: Optical In Situ Micro Tribometer for Analysis of Real Contact Area for Contact Mechanics, Adhesion, and Sliding Experiments”
Tribology letters 46(2), 207 - 209 (2012) [10.1007/s11249-012-9931-x]
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Optical In Situ Micro Tribometer for Analysis of Real Contact Area for Contact Mechanics, Adhesion, and Sliding Experiments
Tribology letters 45(1), 185 - 194 (2012) [10.1007/s11249-011-9870-y]
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Rationale for switching to nonlocal functionals in density functional theory
Journal of physics / Condensed matter 24, 424215 (2012) [10.1088/0953-8984/24/42/424215]
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Temperature and bath size in exact diagonalization dynamical mean field theory
Journal of physics / Condensed matter 24, 053201 (2012) [10.1088/0953-8984/24/5/053201]
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Spin-wave excitations in half-metallic materials
Physical review / B 85(22), 224437 (2012) [10.1103/PhysRevB.85.224437]
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On the origin of why static or breakloose friction is larger than kinetic friction, and how to reduce it: the role of aging, elasticity and sequential interfacial slip
Journal of physics / Condensed matter 24, 225008 (2012) [10.1088/0953-8984/24/22/225008]
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Magnetic Adatom Induced Skyrmion-Like Spin Texture in Surface Electron Waves
Physical review letters 108, 07202 (2012) [10.1103/PhysRevLett.108.207202]
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Metallic electrolyte composites in the framework of the brick-layer model
Journal of the European Ceramic Society 32, 859 - 864 (2012) [10.1016/j.jeurceramsoc.2011.10.017]
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Thermodynamic Theory of Two Rough Surfaces Friction in the Boundary Lubrication Mode
Tribology letters 48(1), 63 - 75 (2012) [10.1007/s11249-012-9939-2]
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Giant Rashba splitting in graphene due to hybridization with gold
Nature Communications 3, 1232 (2012) [10.1038/ncomms2227]
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Libxc: A library of exchange and correlation functionals for density functional theory
Computer physics communications 183, 2272 - 2281 (2012) [10.1016/j.cpc.2012.05.007]
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GW study of the half-metallic Heusler compounds Co_{2}MnSi and Co_{2}FeSi
Physical review / B 86(24), 245115 (2012) [10.1103/PhysRevB.86.245115]
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Information Transfer by Vector Spin Chirality in Finite Magnetic Chains
Physical review letters 108, 197204 (2012) [10.1103/PhysRevLett.108.197204]
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Electronic states of moiré modulated Cu films
Journal of physics / Condensed matter 24, 335502 (2012) [10.1088/0953-8984/24/33/335502]
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Adhesion between elastic solids with randomly rough surfaces: Comparison of analytical theory with molecular-dynamics simulations
epl: a letters journal exploring the frontiers of physics 96, 66003 (2012) [10.1209/0295-5075/96/66003]
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Neutron scattering study of ferroelectric Sn_{2}P_{2}S_{6} under pressure
Physical review / B 86(22), 224106 (2012) [10.1103/PhysRevB.86.224106]
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First-Principles Calculation Methods for Obtaining Scattering Waves to Investigate Transport Properties of Nanostructures
Quantum Matter 1, 4 - 19 (2012) [10.1166/qm.2012.1002]
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Robustness and stability of half-metallic ferromagnetism in alkaline-earth metal mononitrides against doping and deformation
Journal of applied physics 111, 113918 (2012) [10.1063/1.4728216]
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Probing two topological surface bands of Sb_{2}Te_{3} by spin-polarized photoemission spectroscopyS
Physical review / B 86(23), 235106 (2012) [10.1103/PhysRevB.86.235106]
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Contact mechanics for layered materials with randomly rough surfaces
Journal of physics / Condensed matter 24(9), 095008 (2012) [10.1088/0953-8984/24/9/095008]
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Elastic contact mechanics: Percolation of the contact area and fluid squeeze-out
The European physical journal / E 35(1), 5 (2012) [10.1140/epje/i2012-12005-2]
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Theoretical investigation of the inverse Faraday effect via a stimulated Raman scattering process
Physical review / B 85(9), 094419 (2012) [10.1103/PhysRevB.85.094419]
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First-principles study of intermixing and polarization at the DyScO_{3}/SrTiO_{3} interface
Physical review / B 85(7), 075314 (2012) [10.1103/PhysRevB.85.075314]
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First-principles prediction of oxygen octahedral rotations in perovskite-structure EuTiO3
Physical review / B 85(10), 104109 (2012) [10.1103/PhysRevB.85.104109]
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Ab initio phonon structure of h-YMnO3 in low-symmetry ferroelectric phase
Ferroelectrics 426, 90 - 96 (2012) [10.1080/00150193.2012.671116]
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Strength of the Effective Coulomb Interaction at Metal and Insulator Surfaces
Physical review letters 109, 146401 (2012) [10.1103/PhysRevLett.109.146401]
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Time-Dependent Fluid Squeeze-Out Between Soft Elastic Solids with Randomly Rough Surfaces
Tribology letters 47(3), 409 - 416 (2012) [10.1007/s11249-012-9996-6]
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Disentangling the Physical Contributions to the Electrical Resistance in Magnetic Domain Walls: A Multiscale Study
Physical review letters 108, 077201 (2012) [10.1103/PhysRevLett.108.077201]
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Theoretical investigation into the possibility of very large moments in Fe_{16}N_{2}
Physical review / B 86(17), 174422 (2012) [10.1103/PhysRevB.86.174422]
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Effective Viscosity of Confined Hydrocarbons
Physical review letters 108(3), 036102 (2012) [10.1103/PhysRevLett.108.036102]
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Massively parallel density functional calculations for thousands of atoms: KKRnano
Physical review / B 85(23), 235103 (2012) [10.1103/PhysRevB.85.235103]
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Superparamagetism in Gd-doped GaN induced by Ga-vacancy clustering
Physical review / B 86(18), 180401 (2012) [10.1103/PhysRevB.86.180401]
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Quantum electron confinement in closely matched metals: Au films on Ag(111)
Physical review / B 86(8), 085419 (2012) [10.1103/PhysRevB.86.085419]
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Tuning the electron transport of molecular junctions by chemically functionalizing anchoring groups: First-principles study
Physical review / B 85(24), 245435 (2012) [10.1103/PhysRevB.85.245435]
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Ir(111) Surface State with Giant Rashba Splitting Persists under Graphene in Air
Physical review letters 108, 066804 (2012) [10.1103/PhysRevLett.108.066804]
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Structure, electronic, and vibrational properties of glassy Ga11Ge11Te78: Experimentally constrained density functional study
Physical review / B 86(9), 094108 (2012) [10.1103/PhysRevB.86.094108]
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Single-Molecule Sensing Using Carbon Nanotubes Decorated with Magnetic Clusters
ACS nano 6(12), 10786–10791 (2012) [10.1021/nn304111a]
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Spin injection at remanence into III-V spin light-emitting diodes using (Co/Pt) ferromagnetic injectors
Physical review / B 86(20), 205314 (2012) [10.1103/PhysRevB.86.205314]
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Electrically Tunable Quantum Anomalous Hall Effect in Graphene Decorated by 5d Transition-Metal Adatoms
Physical review letters 108, 056802 (2012) [10.1103/PhysRevLett.108.056802]
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Topological phases of Bi(111) bilayer in an external exchange field
Physical review / B 86(3), 035104 (2012) [10.1103/PhysRevB.86.035104]
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Role of vacancies in metal-insulator transitions of crystalline phase-change materials
Nature materials 11, 952 - 956 (2012) [10.1038/nmat3456]
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Anisotropy of Spin Relaxation in Metals
Physical review letters 109(23), 236603 (2012) [10.1103/PhysRevLett.109.236603]
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