STRUCTURAL AND ELECTRONIC-PROPERTIES OF NARROW-BAND-GAP SEMICONDUCTORS - INP, INAS, AND INSB

The structural and electronic properties of the narrow-band-gap zinc-blende-structure III-V semiconductors InP, InAs, and InSb are studied with two first-principles schemes: the full-potential linear augmented-plane-wave (FLAPW) method and ab initio norm-conserving pseudopotentials. The all-electron equilibrium properties are found to be in excellent agreement with experiment; a comparison between the FLAPW and pseudopotential results emphasizes the role of the shallow semicore In 4d states for both the structural and electronic properties of these compounds. Our results also show that, within the local-density approximation, InAs and InSb have metallic character, while InP retains its semiconductor properties. © 1990 The American Physical Society.