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The structural and electronic properties of cubic GaN are studied within thelocal density approximation by the full-potential linear muffin-tin orbitalsmethod. The Ga $3d$ electrons are treated as band states, and no shapeapproximation is made to the potential and charge density. The influence of $d$electrons on the band structure, charge density, and bonding properties isanalyzed. It is found that due to the energy resonance of the Ga 3$d$ stateswith nitrogen 2$s$ states, the cation $d$ bands are not inert, and featuresunusual for a III-V compound are found in the lower part of the valence bandand in the valence charge density and density of states. To clarify theinfluence of the Ga $d$ states on the cohesive properties, additional full andfrozen--overlapped-core calculations were performed for GaN, cubic ZnS, GaAs,and Si. The results show, in addition to the known importance of non-linearcore-valence exchange-correlation corrections, that an explicit description ofclosed-shell repulsion effects is necessary to obtain accurate results for GaNand similar systems. In summary, GaN appears to be somewhat exceptional amongthe III-V compounds and reminiscent of II-VI materials, in that its bandstructure and cohesive properties are sensitive to a proper treatment of thecation $d$ bands, as a result of the presence of the latter in the valence bandrange.Comment: ( 20 REVTEX-preprint pages (REVTEX macros are included) 8 figures  available upon reques

Electronic and structural properties of GaN by the full-potential linear muffin-tin orbitals method: The role of thedelectrons