Study of the Electronic Structure and the Role of Gallium 3d Electrons in Gallium Nitride

Ab‐initio pseudopotential total energy calculations are performed for gallium nitride in both wurtzite and zincblende structures. The 3d electrons of gallium are treated as valence states and the behavior of the 3d electrons and their influence on higher‐lying valence states are investigated. It is found that the explicit treatment of the gallium 3d electrons as interacting valence states rather than inert core states systematically improves various structural and electronic properties.