Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides

被引：31

作者：

Doumont, Jan ^{[1
]}

Tran, Fabien ^{[1
]}

Blaha, Peter ^{[1
]}

机构：

[1] Vienna Univ Technol, Inst Mat Chem, Getreidemarkt 9-165-TC, A-1060 Vienna, Austria

来源：

PHYSICAL REVIEW B | 2019年 / 99卷 / 11期

基金：

奥地利科学基金会;

关键词：

KINETIC-ENERGY-DENSITY; BAND-STRUCTURE; LDA-1/2; METHOD; APPROXIMATION; GAPS; BETE;

D O I：

10.1103/PhysRevB.99.115101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number of cases, however some of its limitations or ambiguities on how to apply it to covalent semiconductors have been pointed out recently [K.-H. Xue et al., Comput. Mater. Science 153, 493 (2018)]. In this work, we investigate in detail some of the problems of the DFT-1/2 method with a focus on two classes of materials: covalently bonded semiconductors and transition-metal oxides. We argue for caution in the application of DFT-1/2 to these materials, and the condition to get an improved band gap is a spatial separation of the orbitals at the valence band maximum and conduction band minimum.

引用

页数：14

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