A simple state-dependent exchange functional for calculating Hartree-Fock bandstructures in semiconductors and insulators
A functional which takes the nonlocal character of the exchange selfenergy fully into account is derived within the nearly-free electron model for a spherical Fermi surface. This exchange functional when combined with the Hartree bandstructure gives approximate Hartree-Fock (HF) bands which agree su...
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| Published in | Solid state communications Vol. 54; no. 8; pp. 741 - 744 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier Ltd
01.01.1985
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| Online Access | Get full text |
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| Summary: | A functional which takes the nonlocal character of the exchange selfenergy fully into account is derived within the nearly-free electron model for a spherical Fermi surface. This exchange functional when combined with the Hartree bandstructure gives approximate Hartree-Fock (HF) bands which agree surprisingly well with
ab-initio HF-bands for covalent semiconductors and rare gas solids. |
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| ISSN: | 0038-1098 1879-2766 |
| DOI: | 10.1016/0038-1098(85)90600-3 |