Enhanced Valence Force Field Model for the Lattice Properties of Gallium Arsenide

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

Date of this Version



Phys. Rev. B 84, 155204 (2011)


This is the published version of Sebastian Steiger, Mehdi Salmani-Jelodar, Denis Areshkin, Abhijeet Paul, Tillmann Kubis, Michael Povolotskyi, Hong-Hyun Park, and Gerhard Klimeck. (17 October 2011). "Enhanced valence force field model for the lattice properties of gallium arsenide". First published in the Physical Review B and is available online at: http://dx.doi.org/10.1103/PhysRevB.84.155204


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