Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional
(2001)
Journal Article
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
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, cohesiv... Read More about Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional.