Publications
Journal Article (31)
1.
Journal Article
84, pp. 224119-1 - 224119-8 (2011)
Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations and hysteresis loops. Physical Review B 2.
Journal Article
84 (21), pp. 214107-1 - 214107-20 (2011)
Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca. Physical Review B 3.
Journal Article
84, 245203, pp. 1 - 10 (2011)
Combined multifrequency EPR and DFT study of dangling bonds in a-Si:H. Physical Review B 4.
Journal Article
84 (19), 193304, pp. 1 - 4 (2011)
Quasiparticle band offsets of semiconductor heterojunctions from a generalized marker method. Physical Review B 5.
Journal Article
99, pp. 191904-1 - 191904-3 (2011)
Designing shape-memory Heusler alloys from first-principles. Applied Physics Letters 6.
Journal Article
84 (14), pp. 144121-1 - 144121-13 (2011)
First-principles study on the interaction of H interstitials with grain boundaries in alpha- and gamma-Fe. Physical Review B 7.
Journal Article
126, pp. 101-1 - 101-22 (2011)
Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications. European Physics Journal Plus 8.
Journal Article
84 (12), 125101 (2011)
Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B 9.
Journal Article
135 (8), pp. 084122-1 - 084122-7 (2011)
A density functional theory based estimation of the anharmonic contributions to the free energy of a polypeptide helix. Journal of Chemical Physics 10.
Journal Article
110 (4), pp. 043708-1 - 043708-6 (2011)
Growth process, characterization, and modeling of electronic properties of coupled InAsSbP nanostructures. Journal of Applied Physics 11.
Journal Article
84 (8), 085101, pp. 1 - 11 (2011)
Construction and performance of fully numerical optimum atomic basis sets. Physical Review B 12.
Journal Article
248 (8), pp. 1837 - 1852 (2011)
Theoretical modeling of growth processes, extended defects, and electronic properties of III-nitride semiconductor nanostructures. Physica Status Solidi B 13.
Journal Article
269 (14), pp. 1640 - 1645 (2011)
Quantum mechanical simulations of electronic stopping in metals. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 14.
Journal Article
248 (6), pp. 1295 - 1308 (2011)
Formation energies of point defects at finite temperatures. Physica Status Solidi B 15.
Journal Article
23 (24), 246003 (2011)
The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys. Journal of Physics: Condensed Matter 16.
Journal Article
83, pp. 184424-1 - 184424-7 (2011)
Ab initio study of energetics and magnetism of Fe, Co, and Ni along the trigonal deformation path. Physical Review B 17.
Journal Article
83 (14), 144110, pp. 1 - 8 (2011)
Ab initio study of electron paramagnetic resonance hyperfine structure of the silicon dangling bond: Role of the local environment. Physical Review B 18.
Journal Article
83, pp. 046213-1 - 046213-24 (2011)
Brittle fracture in viscoelastic materials as a pattern-formation process. Physical Review E 19.
Journal Article
83 (4/2), 046213 (2011)
Brittle fracture in viscoelastic materials as a pattern-formation process. Physical Review E 20.
Journal Article
83 (16), 165114 (2011)
Role of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B