Publications
Journal Article (128)
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101.Journal ArticleGrowth process, characterization, and modeling of electronic properties of coupled InAsSbP nanostructures. Journal of Applied Physics 110 (4), pp. 043708-1 - 043708-6 (2011)
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102.Journal ArticleTheoretical modeling of growth processes, extended defects, and electronic properties of III-nitride semiconductor nanostructures. Physica Status Solidi B 248 (8), pp. 1837 - 1852 (2011)
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103.Journal ArticleFormation energies of point defects at finite temperatures. Physica Status Solidi B 248 (6), pp. 1295 - 1308 (2011)
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104.Journal ArticleThe influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys. Journal of Physics: Condensed Matter 23 (24), 246003 (2011)
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105.Journal ArticleRole of spin quantization in determining the thermodynamic properties of magnetic transition metals. Physical Review B 83 (16), 165114 (2011)
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106.Journal ArticleThe object-oriented DFT program library S/PHI/nX. Computer Physics Communications 182 (3), pp. 543 - 554 (2011)
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107.Journal ArticleFirst-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys. Acta Materialia 59, pp. 3041 - 3048 (2011)
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108.Journal ArticleDetermining the elasticity of materials employing quantum mechanical approaches: From the electronic ground state to the limits of materials stability. Steel Research International 82 (2), pp. 86 - 100 (2011)
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109.Journal ArticleFirst-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron. Physical Review B 82 (22), pp. 224104-1 - 224104-11 (2010)
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110.Journal ArticleAb initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia 6 (12), pp. 4506 - 4512 (2010)
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111.Journal ArticleRescaled Monte Carlo approach for magnetic systems: Ab initio thermodynamics of bcc iron. Physical Review B 81 (13), pp. 134425 - 134434 (2010)
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112.Journal ArticlePlane-wave implementation of the real-space k.p formalism and continuum elasticity theory. Computer Physics Communications 181 (4), pp. 765 - 771 (2010)
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113.Journal ArticleAb initio study on the solubility and kinetics of hydrogen in austenitic high Mn steels. (submitted)
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114.Journal ArticleThermodynamic properties of cementite (Fe3C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 34, pp. 129 - 133 (2010)
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115.Journal ArticlePolarization-induced charge carrier separation in polar and nonpolar grown GaN quantum dots. Journal of Applied Physics 106, pp. 083707-1 - 083707-7 (2009)
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116.Journal ArticleThe Effect of Disorder on the Concentration-Dependence of Stacking Fault Energies in Fe1-xMnx – A First Principles Study. Steel Research International 80 (9), pp. 603 - 608 (2009)
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117.Journal ArticlePressure dependence of the Curie temperature in bcc iron studied by ab initio simulations. Physical Review B 79, 184406, pp. 184406-1 - 184406-5 (2009)
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118.Journal ArticleAb initio up to the melting point: Anharmonicity and vacancies in aluminum. Physical Review B 79 (13), 134106 (2009)
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119.Journal ArticleInfluence of strain and polarization on electronic properties of a GaN/AlN quantum dot. Physica Status Solidi C C6 (S2), pp. S557 - S560 (2009)
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120.Journal ArticleUnderstanding the phase transformations of the Ni2MnGa shape memory system from first principles. Physical Review Letters 102 (3), 035702 (2009)
