National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba Central 2, Tsukuba, Ibaraki 305-8568, Japan.
J Chem Phys. 2010 Jun 14;132(22):224105. doi: 10.1063/1.3431293.
The screening effect on the Hartree-Fock (HF) exchange term plays a key role in the investigation of solid-state materials by first-principles electronic structure calculations. We recently proposed a novel screened HF exchange potential, in which the inverse of the dielectric constant represents the fraction of the HF exchange term incorporated into the potential. We demonstrated that this approach can be used to reproduce the energy band structure of diamond well [T. Shimazaki and Y. Asai, J. Chem. Phys. 130, 164702 (2009)]. In the present paper, we report that the screened HF exchange method is applicable to other semiconductors such as silicon, AlP, AlAs, GaP, and GaAs.
在第一性原理电子结构计算中，对哈特里-福克（HF）交换项的筛选效应在固体材料的研究中起着关键作用。我们最近提出了一种新的屏蔽 HF 交换势，其中介电常数的倒数表示包含在势中的 HF 交换项的分数。我们证明，这种方法可以用来很好地重现金刚石的能带结构[T. Shimazaki 和 Y. Asai, J. Chem. Phys. 130, 164702 (2009)]。在本文中，我们报告说，屏蔽 HF 交换方法可适用于其他半导体，如硅、AlP、AlAs、GaP 和 GaAs。
