Structural properties of semiconductors in the generalized gradient approximation

Abstract

Structural properties of group IV elements (C, Si, Ge, and Sn) and III-V compounds (BN, AIP, GaAs, and InSb) have been calculated in the pseudopotential density-functional scheme by using the generalized gradient approximation (GGA) for the exchange-correlation energy. We employed two different GGA functionals, one proposed by Becke and Perdew (BP) and the other proposed by Perdew and Wang (PW). The GGA predicts substantially better cohesive energies than the local-density approximation (LDA). While the LDA predicts lattice constants and bulk moduli with moderate accuracy for all semiconductors considered, the GGA tends to overestimate the lattice constant and underestimate the bulk modulus with increasing atomic number, giving better results only for C and BN than the LDA. The BP and the PW functionals show practically no difference in the calculated properties.