The 65h JSAP Spring Meeting, 2018

Presentation information

Oral presentation

13 Semiconductors » 13.1 Fundamental properties, surface and interface, and simulations of Si related materials

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

Sun. Mar 18, 2018 9:00 AM - 12:00 PM B301 (53-301)

Nobuya Mori(Osaka Univ.), Takashi Hasunuma(Univ. of Tsukuba)

10:00 AM - 10:15 AM

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

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.