First-Principles Calculation of Effective Mass Parameters of Gallium Nitride

Abstract

The electronic band structure calculation is carried out for wurtzite-type GaN by using a full-potential linearized augmented plane wave (FLAPW) method. In order to give useful information on the material and device designs for short-wavelength optical devices, the first-principles calculation is connected with the effective mass approximation for the wurtzite structure. The effective mass parameters, such as electron effective mass, Luttinger-like parameters, crystal field splitting and spin-orbit splitting, are derived for the first time from reproducing the calculated band structure near the Γ point. The obtained value of the electron effective mass is in good agreement with the observed values. It is also found that the cubic approximation is available to analyze the valence band structure of the wurtzite-type nitrides.