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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
