A comparative study of the electronic properties of aluminum nitride compounds

Abstract

Electronic properties of aluminum nitride in wurtzite, zinc-blende, and rock-salt phases are investigated by a full potential-linearized augmented plane waves method based on density functional theory within standard local density approximation and its four improved versions. Local density approximation corrected by the generalized gradient functional of Perdew-Wang-Engel-Vosko is found to be more successful than the other generalized gradient functional approximations considered in this work for providing reasonable lattice constants, energy gaps, effective electron and hole masses, and optical features for AlN phases. Although local density approximation corrected by modified Becke-Johnson potential underestimates the static dielectric constants, it provides the largest energy gaps of AlN phases very close to the available experimental and theoretical ones reported by high-cost calculations in the literature. Hence, this approach is decided to be the most accurate scheme among other approximations of this work for electronic band structure calculations of aluminum nitride phases.