Enhanced Valence Force Field Model for the Lattice Properties of Gallium Arsenide
Date of this Version10-17-2011
Phys. Rev. B 84, 155204 (2011)
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 Gru ̈neisen mode parameters.
Nanoscience and Nanotechnology