Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional - art. no. 115206

We investigate the applicability of the semiempirical Hamprecht-Cohen-Tozer -Handy (HCTH) exchange-correlation functional, which was optimized by fitti ng to molecular systems, to the calculation of semiconductor lattice consta nts, bulk moduli, cohesive energies, and electronic band gaps. Plane-wave p seudopotential calculations are performed on a series of diamond and zinc-b lende semiconductors and HCTH values are compared with the local density ap proximation (LDA) and the Perdew-Wang generalized gradient approximation (P W91). The HCTH functional provides a reasonably accurate description for ca rbon-diamond, although as the periodic table is descended the results becom e progressively less accurate. This reflects the predominance of low-atomic -number atoms in the fitting data used to determine the HCTH functional. HC TH electronic band gaps are generally larger than PW91 and LDA, but are sti ll significantly below experiment.