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Department of Physics

Staff profile

Publication details for Professor Stewart Clark

Rushton, P. P., Clark, S. J. & Tozer, D. J. (2001). Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional. Physical Review B 63(11): 115206.

Author(s) from Durham

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.

Notes

ISI:000167623800059