Optimized Tersoff potential parameters for tetrahedrally bonded III-V semiconductors

D. Powell, M. A. Migliorato, A. G. Cullis

    Research output: Contribution to journalArticlepeer-review


    We address the issue of accurate parametrization for the Abell-Tersoff empirical potential applied to tetrahedrally bonded semiconductor materials. Empirical potential methods for structural relaxation are widely used for group IV semiconductors while, with few notable exceptions, work on III-V materials has not been extensive. In the case of the Abell-Tersoff potential parametrizations exist only for III-As and III-N, and are designed to correctly predict only a limited number of cohesive and elastic properties. In this work we show how by fitting to a larger set of cohesive and elastic properties calculated from density functional theory, we are able to obtain parameters for III-As, III-N, III-P, and III-Sb zinc blende semiconductors, which can also correctly predict important nonlinear effects in the strain. © 2007 The American Physical Society.
    Original languageEnglish
    Article number115202
    JournalPhysical Review B - Condensed Matter and Materials Physics
    Issue number11
    Publication statusPublished - 9 Mar 2007


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