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Title: Optimized Tersoff potential parameters for tetrahedrally bonded III-V semiconductors

Abstract

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.

Authors:
; ;  [1]
  1. Department of Electronic and Electrical Engineering, University of Sheffield, Mappin Street, Sheffield, S1 3JD (United Kingdom)
Publication Date:
OSTI Identifier:
20957780
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 75; Journal Issue: 11; Other Information: DOI: 10.1103/PhysRevB.75.115202; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM COMPOUNDS; DENSITY FUNCTIONAL METHOD; ELASTICITY; GALLIUM ARSENIDES; INDIUM COMPOUNDS; LATTICE PARAMETERS; NONLINEAR PROBLEMS; RELAXATION; SEMICONDUCTOR MATERIALS; STRAINS; ZINC SULFIDES

Citation Formats

Powell, D., Migliorato, M. A., and Cullis, A. G. Optimized Tersoff potential parameters for tetrahedrally bonded III-V semiconductors. United States: N. p., 2007. Web. doi:10.1103/PHYSREVB.75.115202.
Powell, D., Migliorato, M. A., & Cullis, A. G. Optimized Tersoff potential parameters for tetrahedrally bonded III-V semiconductors. United States. doi:10.1103/PHYSREVB.75.115202.
Powell, D., Migliorato, M. A., and Cullis, A. G. Thu . "Optimized Tersoff potential parameters for tetrahedrally bonded III-V semiconductors". United States. doi:10.1103/PHYSREVB.75.115202.
@article{osti_20957780,
title = {Optimized Tersoff potential parameters for tetrahedrally bonded III-V semiconductors},
author = {Powell, D. and Migliorato, M. A. and Cullis, A. G.},
abstractNote = {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.},
doi = {10.1103/PHYSREVB.75.115202},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 11,
volume = 75,
place = {United States},
year = {Thu Mar 15 00:00:00 EDT 2007},
month = {Thu Mar 15 00:00:00 EDT 2007}
}