Accurate energy bands calculated by the hybrid quasiparticle self-consistent GW method implemented in the ecalj package

被引：61

作者：

Deguchi, Daiki ^{[1
]}

Sato, Kazunori ^{[1
]}

Kino, Hiori ^{[2
]}

Kotani, Takao ^{[3
]}

机构：

[1] Osaka Univ, Grad Sch Engn, Div Mat & Mfg Sci, 2-2 Yamadaoka, Suita, Osaka 5650871, Japan

[2] Natl Inst Mat Sci, Int Ctr Mat Nanoarchitecton MANA, Tsukuba, Ibaraki 3050044, Japan

[3] Tottori Univ, Dept Appl Math & Phys, Tottori 6808552, Japan

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS | 2016年 / 55卷 / 05期

基金：

日本科学技术振兴机构;

关键词：

ELECTRONIC-STRUCTURE; GAP; TRANSITION; INN;

D O I：

10.7567/JJAP.55.051201

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We have recently implemented a new version of the quasiparticle self-consistent GW (QSGW) method in the ecalj package released at http://github.com/tkotani/ecalj. Since the new version of the ecalj package is numerically stable and more accurate than the previous versions, we can perform calculations easily without being bothered with tuning input parameters. Here we examine its ability to describe energy band properties, e. g., band-gap energy, eigenvalues at special points, and effective mass, for a variety of semiconductors and insulators. We treat C, Si, Ge, Sn, SiC (in 2H, 3C, and 4H structures), (Al, Ga, In) X (N, P, As, Sb), (Zn, Cd, Mg) X (O, S, Se, Te), SiO2, HfO2, ZrO2, SrTiO3, PbS, PbTe, MnO, NiO, and HgO. We propose that a hybrid QSGW method, where we mix 80% of QSGW and 20% of LDA, gives universally good agreement with experiments for these materials. (C) 2016 The Japan Society of Applied Physics

引用

页数：8