Screened Exchange Calculations of Semiconductor Band Structures

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

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

• Presentation Conference Type: Conference Paper (Published)
• Conference Name: 27th International Conference on the Physics of Semiconductors : ICPS-27.
• 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