Abstract
We present the first calculations of the equilibrium configurations, potential-energy surfaces (PES), and electronic structures of an impurity (neutral interstitial hydrogen) in zinc-blende BN and BP. The host crystals are described by clusters and the calculations are done at an approximate ab initio Hartree-Fock level with the method of partial retention of diatomic differential overlap. The PES for H0 has three minima 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 three sites are energetically comparable in BP but quite different in BN. The chemical structure of bond-centered H0 in III-V compounds is quite different from that in group-IV hosts. The properties of H0 in BN and BP are discussed in terms of the difference of ionicity between the two hosts. The characteristics of muon-spin relaxation (SR) spectra are predicted and qualitatively compared to the experimental data in GaP and GaAs.
Original language | English |
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Pages (from-to) | 5739-5744 |
Number of pages | 6 |
Journal | Physical Review B |
Volume | 40 |
Issue number | 8 |
DOIs | |
State | Published - 1989 |