First principles calculation of effective mass parameters of GaN

Abstract

First principles electronic band calculations are performed for the wurtzite and zincblende GaN, by using a full-potential linearized augmented plane wave method. In order to clarify the difference of electronic properties between two kinds of crystal structures, and to give important information on the characteristic analysis of GaN-based quantum well devices, the Luttinger-like valence band parameters, as well as the electron and hole effective masses and splitting energies, are derived from the calculated band structures with the assistance of the k·p theory, considering the cubic and hexagonal symmetries. The small spin-orbit coupling of a nitrogen makes us use the 6 × 6 k·p Hamiltonians for both structures in the analysis of the valence band states.