Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 10578-10584 |
| Number of pages | 7 |
| Journal | Physical Review B |
| Volume | 44 |
| Issue number | 19 |
| DOIs | |
| State | Published - 1991 |