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Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia 182.
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81 (13), pp. 134425 - 134434 (2010)
Rescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron. Physical Review B 183.
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181 (4), pp. 765 - 771 (2010)
Plane-wave implementation of the real-space k.p formalism and continuum elasticity theory. Computer Physics Communications 184.
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Ab initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. (submitted)
185.
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34, pp. 129 - 133 (2010)
Thermodynamic properties of cementite (Fe3C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 186.
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106, pp. 083707-1 - 083707-7 (2009)
Polarization-induced charge carrier separation in polar and nonpolar grown GaN quantum dots. Journal of Applied Physics 187.
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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 188.
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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 189.
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79 (13), 134106 (2009)
Ab initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B 190.
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C6 (S2), pp. S557 - S560 (2009)
Influence of strain and polarization on electronic properties of a GaN/AlN quantum dot. Physica Status Solidi C 191.
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102 (3), 035702 (2009)
Understanding the phase transformations of the Ni2MnGa shape memory system from first principles. Physical Review Letters 192.
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Steel design from fully parameter-free ab initio computer simulations. Steel Research International 193.
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A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots. Physical Review B 194.
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A map for phase-change materials. Nature Materials 195.
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65, pp. 499 - 504 (2008)
Cu cap layer on Ni8/Cu(001): reorientation and Tc-shift. The European Physical Journal B 196.
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Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 197.
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First principles free energy analysis of helix stability: The origin of the low entropy in pi-helices. Journal of Physical Chemistry B 198.
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Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends. Physical Review B 199.
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A self-consistent projection-operator approach to the Kondo-lattice model. Physica B-Condensed Matter Book Chapter (1)
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Carrier Induced Ferromagnetism in Concentrated and Diluted Local-Moment Systems. In: Local moment ferromagnets: unique properties for modern applications, pp. 47 - 70. Springer, Berlin, Heidelberg, Germany (2005)