Enhanced valence force field model for the lattice properties of gallium arsenide

Sebastian Steiger, Mehdi Salmani-Jelodar, Denis Areshkin, Abhijeet Paul, Tillmann Kubis, Michael Povolotskyi, Hong-Hyun Park, and Gerhard Klimeck

Phys. Rev. B 84, 155204 – Published 17 October 2011

Abstract

An enhanced valence force field model for zinc-blende crystals is developed to provide a unified description of the isothermal static and dynamical lattice properties of gallium arsenide. The expression for the lattice energy includes a second-nearest-neighbor coplanar interaction term, the Coulomb interaction between partially charged ions, and anharmonicity corrections. General relations are derived between the microscopic force constants and the macroscopic elastic constants in zinc-blende crystals. Applying the model to gallium arsenide, parameter sets are presented that yield quantitative agreement with experimental results for the phonon dispersion, elastic constants, sound velocities, and Grüneisen mode parameters.