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Screened Exchange Calculations of Semiconductor Band Structures

Gibson, Michael C.; Clark, Stewart J.; Brand, Stuart; Abram, Richard A.

Authors

Michael C. Gibson

Stuart Brand

Richard A. Abram



Contributors

José Menéndez
Editor

Chris G. Van de Walle
Editor

Abstract

We have calculated the band structures of several group IV and III-V semiconductors from first principles. The technique we have employed is the screened exchange method, which is an extension of the commonly used Kohn-Sham density functional theory (DFT). In standard DFT, exchange and correlation effects are usually treated with the local density (LDA), or generalised gradient (GGA), approximations. While good structural properties can be obtained for most materials with these approximations, the electronic band-gap is often severely underestimated. The screened exchange method employed here treats exchange non-locally, in a similar manner to the Hartree-Fock method. We find that the screened exchange method significantly improves results in most cases, although the computational cost is somewhat higher.

Citation

Gibson, M. C., Clark, S. J., Brand, S., & Abram, R. A. (2005). Screened Exchange Calculations of Semiconductor Band Structures. In J. Menéndez, & C. G. Van de Walle (Eds.), . https://doi.org/10.1063/1.1994505

Conference Name 27th International Conference on the Physics of Semiconductors : ICPS-27.
Conference Location Flagstaff, Arizona
Start Date Jul 26, 2004
End Date Jul 30, 2004
Publication Date Jan 1, 2005
Deposit Date Dec 20, 2010
Publisher American Institute of Physics
Volume 772
Pages 1125-1126
Series Title AIP Conference Proceedings
DOI https://doi.org/10.1063/1.1994505
Public URL https://durham-repository.worktribe.com/output/1164328
Additional Information Conference dates: 26-30 July 2004