Publications of J. Neugebauer
All genres
Journal Article (315)
261.
Journal Article
6 (12), pp. 4506 - 4512 (2010)
Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia 262.
Journal Article
82 (16), 165418 (2010)
Hydrogen Adsorption on polar ZnO(0001)–Zn: Extending equilibrium surface phase diagrams to kinetically stabilized structures. Physical Review B 263.
Journal Article
12 (7), pp. 572 - 576 (2010)
Ab Initio Guided Design of bcc Ternary Mg–Li–X (X=Ca,Al,Si,Zn,Cu) Alloys for Ultra-Lightweight Applications. Advanced Engineering Materials 264.
Journal Article
18 (7), pp. 1360 - 1364 (2010)
L21-ordered Fe–Al–Ti alloys. Intermetallics 265.
Journal Article
81, 224109, pp. 1 - 10 (2010)
Native and hydrogen-containing point defects in Mg3N2: A density functional theory study. Physical Review B 266.
Journal Article
18, pp. 1310 - 1315 (2010)
Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries. Intermetallics 267.
Journal Article
18, pp. 1316 - 1321 (2010)
Ab initio study of the anomalous volume-composition dependence. Intermetallics 268.
Journal Article
81 (13), pp. 134425 - 134434 (2010)
Rescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron. Physical Review B 269.
Journal Article
181 (4), pp. 765 - 771 (2010)
Plane-wave implementation of the real-space k.p formalism and continuum elasticity theory. Computer Physics Communications 270.
Journal Article
Ab initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. (submitted)
271.
Journal Article
81 (9), pp. 094203-1 - 094203-7 (2010)
Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al–Ti. Physical Review B 272.
Journal Article
22 (4), pp. 519 - 526 (2010)
Revealing the Design Principles of High-Performance Biological Composites Using Ab initio and Multiscale Simulations: The Example of Lobster Cuticle. Advanced Materials 273.
Journal Article
34, pp. 129 - 133 (2010)
Thermodynamic properties of cementite (Fe3C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 274.
Journal Article
106, pp. 083707-1 - 083707-7 (2009)
Polarization-induced charge carrier separation in polar and nonpolar grown GaN quantum dots. Journal of Applied Physics 275.
Journal Article
80 (9), pp. 603 - 608 (2009)
The Effect of Disorder on the Concentration-Dependence of Stacking Fault Energies in Fe1-xMnx – A First Principles Study. Steel Research International 276.
Journal Article
103 (6), 065502 (2009)
Temperature Stabilized reconstructions at polar ZnO(0001). Physical Review Letters 277.
Journal Article
79 (22), pp. 224112-1 - 224112-5 (2009)
Interplay between long-range elastic and short-range chemical interactions in Fe–C martensite formation. Physical Review B 278.
Journal Article
79, pp. 241308-1 - 241308-4 (2009)
Large anisotropic adatom kinetics on nonpolar GaN surfaces: Consequences for surface morphologies and nanowire growth. Physical Review B 279.
Journal Article
79, 241103(R), pp. 1 - 4 (2009)
Direct minimization technique for metals in density-functional theory. Physical Review B 280.
Journal Article
79, 184406, pp. 184406-1 - 184406-5 (2009)
Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations. Physical Review B