More accurate predictions of band gap tuned by pressure in InN using HSE06 and GW approximations

被引：17

作者：

Duan, Yifeng ^{[1
]}

Qin, Lixia ^{[1
]}

Shi, Liwei ^{[1
]}

Tang, Gang ^{[1
]}

机构：

[1] China Univ Min & Technol, Dept Phys, Xuzhou 221116, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2015年 / 101卷

关键词：

Structural stability; Band structure; Bandgap pressure coefficient; TRANSITION;

D O I：

10.1016/j.commatsci.2015.01.019

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Band structures of wurtzite InN under pressure are systematically investigated at various levels of theory. The main findings are summarized as follows: (I) The wurtzite phase remains mechanically and dynamically stable for a broad range of pressure. (II) As pressure increases, the band gap remains direct and increases nonlinearly. The G(0)W(0)+ HSE06 approximation predicts the most accurate band gap for InN, which is larger than the HSE06 data and slightly smaller than the scGW(0) data. The G(0)W(0)(HSE06) pressure coefficient dE(g) /dP and ground-state band gap is 3.10 meV/kbar and 0.694 eV, respectively, in excellent agreement with the experimental 3.0 +/- 0.1 meV/kbar and 0.70 eV (Li et al., 2003). (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：56 / 61

页数：6

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