[18a-B301-1~11] 13.1 Fundamental properties, surface and interface, and simulations of Si related materials

[18a-B301-5] Implementation of sc-DFT method to PHASE/0 and its application to accurate band gap calculations of semiconductors

〇Tomoyuki Hamada¹, Takahiro Yamasaki¹, Takahisa Ohno¹ (1.NIMS)

Keywords:first-principle calculation, band gap, self-interaction correction

First principles calculations based on the density functional (DFT) method have been widely used for theoretical studies of semiconductors, but they substantially underestimate the band gap of semiconductors. To solve this problem, we implemented a self-consistent hybrid DFT method (sc-DFT) to our first principles calculation program PHASE/0. The method determines the weight of Hatree-Fock exchange in the exchange-correlation potential of PBE0 hybrid DFT method, in a scheme similar to that of the GW method, self-consistently calculating dielectric constant and the screened exchange potential. Calculations clarified that the method could reproduce the experimental band gaps of several semiconductors, quantitatively, in an accuracy similar to and in some cases superior to that of the GW method.