Optimized Tersoff potential parameters for tetrahedrally bonded III-V semiconductors
- 9 March 2007
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 75 (11), 115202
- https://doi.org/10.1103/physrevb.75.115202
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.Keywords
This publication has 56 references indexed in Scilit:
- Ab initioderived augmented Tersoff potential for silicon oxynitride compounds and their interfaces with siliconPhysical Review B, 2006
- Energy and mechanical properties of single-walled carbon nanotubes predicted using the higher order Cauchy-Born rulePhysical Review B, 2006
- Assessment of interatomic potentials for molecular dynamics simulations of GaAs depositionPhysical Review B, 2005
- Cylindrically shaped zinc-blende semiconductor quantum dots do not have cylindrical symmetry: Atomistic symmetry, atomic relaxation, and piezoelectric effectsPhysical Review B, 2005
- Molecular Dynamics Simulations of Single-wall GaN NanotubesMolecular Simulation, 2004
- A neutron spin-echo study of the dynamics of star-shaped polymers (with polystyrene arms grafted to C60) in solutions and in the bulkPhysics of the Solid State, 2002
- Molecular Dynamics Study of Zinc-Blende GaN, AIN and InNMolecular Simulation, 2000
- Model for amorphization processes in ion-implanted SiPhysical Review B, 1994
- Empirical chemical pseudopotential theory of molecular and metallic bondingPhysical Review B, 1985
- Theory of the Third-Order Elastic Constants of Diamond-Like CrystalsPhysical Review B, 1966