Self-interaction correction to the local-density approximation in the calculation of the energy band gaps of semiconductors based on the full-potential linearized augmented-plane-wave method
- 15 December 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 34 (12) , 9042-9044
- https://doi.org/10.1103/physrevb.34.9042
Abstract
We present a new procedure for the self-interaction correction, taking into account the contribution from atomic regions. It much improves the calculated energy band gaps of diamond, Si, AlAs, and GaAs and superlattices of and compared with the local-density approximation.
Keywords
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