An ab initio estimate of correlation effects on the band gap of covalent semiconductors: diamond and silicon
An ab initio scheme, which has previously been used to determine electron-correlation effects on valence-band splittings in semiconductors, is extended to yield the correlation-induced shift of the upper valence-band edge in diamond and silicon. Assuming that the processes of removing/adding one ele...
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| Published in: | Chemical physics letters Vol. 319; no. 3; pp. 355 - 362 |
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| Main Authors: | , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
Elsevier B.V
17-03-2000
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| Online Access: | Get full text |
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| Summary: | An ab initio scheme, which has previously been used to determine electron-correlation effects on valence-band splittings in semiconductors, is extended to yield the correlation-induced shift of the upper valence-band edge in diamond and silicon. Assuming that the processes of removing/adding one electron from/to the solid causes symmetric correlation effects, this information allows for an estimate of correlation contributions to band gaps. Reasonable agreement with experiment is obtained. |
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| ISSN: | 0009-2614 1873-4448 |
| DOI: | 10.1016/S0009-2614(00)00137-8 |