Publications of J. Neugebauer
All genres
Journal Article (328)
281.
Journal Article
81 (13), pp. 134425 - 134434 (2010)
Rescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron. Physical Review B 282.
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 283.
Journal Article
Ab initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. (submitted)
284.
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 285.
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 286.
Journal Article
34, pp. 129 - 133 (2010)
Thermodynamic properties of cementite (Fe3C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 287.
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 288.
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 289.
Journal Article
103 (6), 065502 (2009)
Temperature Stabilized reconstructions at polar ZnO(0001). Physical Review Letters 290.
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 291.
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 292.
Journal Article
79, 241103(R), pp. 1 - 4 (2009)
Direct minimization technique for metals in density-functional theory. Physical Review B 293.
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 294.
Journal Article
79, 155311, pp. 155311 - 155323 (2009)
Enhancing nitrogen solubility in GaAs and InAs by surface kinetics: An ab initio study. Physical Review B 295.
Journal Article
79 (13), 134106 (2009)
Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B 296.
Journal Article
102 (3), 035702 (2009)
Understanding the phase transformations of the Ni2MnGa shape memory system from first principles. Physical Review Letters 297.
Journal Article
102 (1), 016402 (2009)
Fully ab initio finite-size corrections for charged defect supercell calculations. Physical Review Letters 298.
Journal Article
57 (1), pp. 69 - 76 (2009)
Using ab initio calculations in designing bcc Mg-Li alloys for ultra light-weight applications. Acta Materialia 299.
Journal Article
80, pp. 4 - 8 (2009)
Steel design from fully parameter-free ab initio computer simulations. Steel Research International 300.
Journal Article
177, pp. 41 - 57 (2009)
Atomistic calculations on interfaces: Bridging the length and time scales. The European Physics Journal Special Topics