Properties of strained zinc-blende GaN: first-principles study

In this paper, we present a theoretical study of structural, elastic and electronic properties for zinc-blende GaN using the full-potential augmented plane wave plus local orbitals (FP-APW+LO) method. The equilibrium lattice constants, the bulk modulus, the full set of cubic elastic constants as well as internal strain parameter are determined. The strain-induced changes at the low pressures in the band structure are determined for small strains. They are also expressed in terms of deformation potentials for the Gamma, L, and X eigenvalues of zinc-blende structure near the band gap. The study of the pressure effect on ionicity factor is very helpful to understand the charge transfer and bonding character of GaN. (C) 2003 Published by Elsevier B.V.