Journal Article (216)
161.
Journal Article
86 (1), 253 (2014)
First-principles calculations for point defects in solids. Reviews of Modern Physics 162.
Journal Article
4 (1), 011018 (2014)
Breakdown of the Arrhenius law in describing vacancy formation energies: The importance of local anharmonicity revealed by Ab initio thermodynamics. Physical Review X 163.
Journal Article
251 (1), pp. 53 - 80 (2014)
Lambda transitions in materials science: Recent advances in CALPHAD and first-principles modelling. Physica Status Solidi B 164.
Journal Article
251 (1), pp. 97 - 129 (2014)
Perspectives on point defect thermodynamics. Physica Status Solidi B 165.
Journal Article
86 (11), 449 (2013)
Interplay between Coulomb interaction and quantum-confined Stark-effect in polar and nonpolar wurtzite InN/GaN quantum dots. European Physical Journal B 166.
Journal Article
25 (42), 425401 (2013)
Thermodynamic modeling of chromium: strong and weak magnetic coupling. Journal of Physics: Condensed Matter 167.
Journal Article
20, pp. 296 - 304 (2013)
Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals. Journal of the Mechanical Behavior of Biomedical Materials 168.
Journal Article
1524, pp. 17 - 23 (2013)
Self-consistent scale-bridging approach to compute the elasticity of multi-phase polycrystalline materials. Materials Research Society Symposia Proceedings 169.
Journal Article
3 (12), 122112 (2013)
Thickness dependent exchange bias in martensitic epitaxial Ni–Mn–Sn thin films. AIP Advances 170.
Journal Article
103 (7), pp. 073115-1 - 073115-4 (2013)
Polarization effects due to thickness fluctuations in nonpolar InGaN/GaN quantum wells. Applied Physics Letters 171.
Journal Article
3 (5), pp. 438 - 448 (2013)
Density functional theory in materials science. Wiley Interdisciplinary Reviews-Computational Molecular Science 172.
Journal Article
61 (2), pp. 494 - 510 (2013)
Revealing the strain-hardening behavior of twinning-induced plasticity steels: Theory, simulations, experiments. Acta Materialia 173.
Journal Article
407 (23), pp. 4350 - 4536 (2012)
Thermodynamic and physical properties of FeAl and Fe3Al: An atomistic study by EAM simulation. Physica B-Condensed Matter 174.
Journal Article
14 (8), pp. 547 - 561 (2012)
Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys. Advanced Engineering Materials 175.
Journal Article
44 (3-5), pp. 183 - 188 (2012)
A flexible, plane-wave based multiband k . p model. Optical and Quantum Electronics 176.
Journal Article
85 (15), pp. 155144-1 - 155144-10 (2012)
Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles. Physical Review B 177.
Journal Article
85 (14), 144118 (2012)
Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes. Physical Review B 178.
Journal Article
37, pp. 77 - 86 (2012)
Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 179.
Journal Article
85, pp. 060301-1 - 060301-4 (2012)
High-temperature phonon stabilization of gamma-uranium from relativistic first-principles theory. Physical Review B 180.
Journal Article
100, pp. 092103-1 - 092103-4 (2012)
Strong dipole coupling in nonpolar nitride quantum dots due to Coulomb effects. Applied Physics Letters