Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional

Rushton, P.P.; Clark, S.J.; Tozer, D.J.

Abstract

We investigate the applicability of the semiempirical Hamprecht-Cohen-Tozer-Handy (HCTH) exchange-correlation functional, which was optimized by fitting to molecular systems, to the calculation of semiconductor lattice constants, bulk moduli, cohesive energies, and electronic band gaps. Plane-wave pseudopotential calculations are performed on a series of diamond and zinc-blende semiconductors and HCTH values are compared with the local density approximation (LDA) and the Perdew-Wang generalized gradient approximation (PW91). The HCTH functional provides a reasonably accurate description for carbon-diamond, although as the periodic table is descended the results become progressively less accurate. This reflects the predominance of low-atomic-number atoms in the fitting data used to determine the HCTH functional. HCTH electronic band gaps are generally larger than PW91 and LDA, but are still significantly below experiment.

Citation

Rushton, P., Clark, S., & Tozer, D. (2001). Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional. Physical Review B, 63(11), Article 115206. https://doi.org/10.1103/physrevb.63.115206

• Journal Article Type: Article
• Publication Date: 2001-03
• Journal: Physical Review B
• Print ISSN: 2469-9950
• Electronic ISSN: 2469-9969
• Publisher: American Physical Society
• Peer Reviewed: Peer Reviewed
• Volume: 63
• Issue: 11
• Article Number: 115206
• DOI: https://doi.org/10.1103/physrevb.63.115206
• Public URL: https://durham-repository.worktribe.com/output/1555578