Electronic structure of GaN with strain and phonon distortions

Abstract

The full-potential linear muffin-tin orbital method is used to study the electronic and structural properties of zinc-blende GaN. The total energy and electronic band structures under uniaxial strain and zone-center TO phonon distortions were calculated. This yields the cubic elastic constants, the zone-center TO phonon frequency, and the internal-strain parameter \ensuremath{\zeta}. The elastic constants of hexagonal GaN are obtained using the transformation method of Martin [Phys. Rev. B 6, 4546 (1972)]. The corresponding deformation potentials are calculated for some of the important eigenvalues.