Self-consistent all-electron density-functional electronic-structure calculations are reported for five ${\mathrm{I}\mathrm{I}-\mathrm{I}\mathrm{V}-\mathrm{V}}_2$ chalcopyrite-structure semiconductors. Chemical trends in the band structure, bonding, and charge distribution are identified. The role of the zinc $3d$ orbitals is clarified. We also discuss the effect of the structural distortion relative to the zinc-blende analogs on the bonding and principal band gaps.

• Received 5 March 1984

DOI:https://doi.org/10.1103/PhysRevB.30.741