Atomic and electronic structures of the 90° partial dislocation in silicon
- 12 October 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 69 (15) , 2224-2227
- https://doi.org/10.1103/physrevlett.69.2224
Abstract
Two reconstructions of the 90° partial dislocation core in silicon have been investigated using ab initio total-energy pseudopotential calculations. The asymmetric fourfold-coordinated configuration is shown to be stable and to be associated with only shallow states in the band gap. The symmetric quasi-fivefold-coordinated configuration is found to be metastable and to be associated with states that span the band gap. These results are reproduced with tight-binding Hamiltonians if the range of hopping integrals is restricted to include no more than four nearest neighbors.Keywords
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