Publications of Jörg Neugebauer
All genres
Journal Article (314)
221.
Journal Article
14 (8), pp. 547 - 561 (2012)
Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys. Advanced Engineering Materials 222.
Journal Article
44 (3-5), pp. 183 - 188 (2012)
A flexible, plane-wave based multiband k . p model. Optical and Quantum Electronics 223.
Journal Article
85 (19), 195202, pp. 1 - 8 (2012)
Ab initio EPR parameters for dangling-bond defect complexes in silicon: Effect of Jahn-Teller distortion. Physical Review B 224.
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 225.
Journal Article
85 (14), 144118 (2012)
Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes. Physical Review B 226.
Journal Article
60 (6-7), pp. 3011 - 3021 (2012)
The relation between ductility and stacking fault energies in Mg and Mg–Y alloys. Acta Materialia 227.
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 228.
Journal Article
100, pp. 092103-1 - 092103-4 (2012)
Strong dipole coupling in nonpolar nitride quantum dots due to Coulomb effects. Applied Physics Letters 229.
Journal Article
85, pp. 125104-1 - 125104-5 (2012)
Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. Physical Review B 230.
Journal Article
85, pp. 064101-1 - 064101-9 (2012)
Trends in the elastic response of binary early transition metal nitrides. Physical Review B 231.
Journal Article
60 (4), pp. 1594 - 1602 (2012)
First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloy. Acta Materialia 232.
Journal Article
24, 053202 (2012)
Advancing density functional theory to finite temperatures: Methods and applications in steel design. Journal of Physics: Condensed Matter 233.
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 234.
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 235.
Journal Article
84, 245203, pp. 1 - 10 (2011)
Combined multifrequency EPR and DFT study of dangling bonds in a-Si:H. Physical Review B 236.
Journal Article
99, pp. 191904-1 - 191904-3 (2011)
Designing shape-memory Heusler alloys from first-principles. Applied Physics Letters 237.
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 238.
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 239.
Journal Article
84 (12), 125101 (2011)
Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations. Physical Review B 240.
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