V. Fiorentini et al., ELECTRONIC AND STRUCTURAL-PROPERTIES OF GAN BY THE FULL-POTENTIAL LINEAR MUFFIN-TIN ORBITALS METHOD - THE ROLE OF THE D-ELECTRONS, Physical review. B, Condensed matter, 47(20), 1993, pp. 13353-13362
The structural and electronic properties of cubic GaN are studied with
in the local-density approximation by the full-potential linear muffin
-tin orbitals method. The Ga 3d electrons are treated as band states,
and no shape approximation is made to the potential and charge density
. The influence of d electrons on the band structure, charge density,
and bonding properties is analyzed. Due to the energy resonance of Ga
3d states with nitrogen 2s states, the cation d bands are not inert, a
nd features unusual for a III-V compound are found in the lower part o
f the valence band and in the valence charge density and density of st
ates. To clarify the influence of the d states on the cohesive propert
ies, additional full- and frozen-overlapped-core calculations were per
formed for GaN, cubic ZnS, GaAs, and Si. The results show, in addition
to the known importance of core-valence exchange-correlation nonlinea
rity, that an explicit description of closed-shell interaction has a n
oticeable effect on the cohesive properties of GaN. Since its band str
ucture and cohesive properties are sensitive to a proper treatment of
the cation d bands, GaN appears to be somewhat exceptional among the I
II-V compounds and reminiscent of II-VI materials.