LCAO-MO studies of neutral interstitial hydrogen in zincblende BN and BP

The purpose of this study is to calculate the potential energy surfaces and electronic structures of neutral interstitial hydrogen in zincblende BN and BP. The present calculations are the first theoretical study of any defect in these hosts. The calculations are done at the approximate ab-initio Hartree-Fock level with the method of partial retention of diatomic differential overlap in a variety of clusters saturated with hydrogen atoms. The results show that neutral hydrogen can be found at three interstitial sites in each host: near the center of a covalent bond (with H^ primarily bound to the group III atom) and at the two tetrahedral interstitial sites. The equilibrium configurations are compared to those previously obtained in diamond and silicon. The characteristics of yet unobserved fiSR spectra are predicted. Some properties of interstitial hydrogen in III-V compounds are directly related to the ionicity of the hosts.