First principles band structure calculations based on self-consistent screened Hartree-Fock exchange potential.
A screened Hartree-Fock (HF) exchange potential with the dielectric constant was previously reported by Shimazaki and Asai [Chem. Phys. Lett. 466, 91 (2008)], in which the inverse of the dielectric constant was used to represent a fraction of the HF exchange term. In that report, the experimentally obtained value for the dielectric constant was employed. Herein, we discuss a self-consistent technique, in which the value of the dielectric constant can be automatically determined. This technique enables the energy band structure to be determined without using the experimental value. The band energy structure of diamond is calculated, a self-consistent procedure is determined to give closer bandgaps compared with the local density approximation and the generalized gradient approximation.
Shimazaki
Tomomi
T
National Institute of Advanced Industrial Science and Technology, Umezono, 1-1-1, Tsukuba Central 2, Tsukuba, Ibaraki 305-8568, Japan. t-shimazaki@aist.go.jp
Asai
Yoshihiro
Y