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The potential-energy surfaces and electronic structures of neutral interstitial hydrogen in various polytypes of SiC are calculated at the approximate ab initio Hartree-Fock level using the method of partial retention of diatomic differential overlap. The host crystals are represented by a variety of hydrogen-saturated clusters containing about 50 host atoms. The stable interstitial site for H⁰ in the 3C, 2H, and 6H polytypes of SiC are predicted. The results can be generalized to other hexagonal polytypes.
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Roberson et al. (1991) studied this question.
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