First principles study of the relative stability and the electronic properties of GaN

A theoretical study of structural and electronic properties of the GaN compound is presented using the first-principles full-potential augmented plane wave approach within the generalized gradient approximation (GGA). Results are given for lattice parameters, bulk modulus and its first derivatives in the wurtzite, zinc-blende, rock-salt, CsCl, d-β-tin, Immm, Imm2, Cinnabar, Cmcm, and NiAs structures. The relative stability, phase transitions, band gap energies and densities of state for GaN are also presented. The results of these calculations are compared with the available theoretical and experimental data.