半导体
密度泛函理论
共价键
原子轨道
带隙
过渡金属
价(化学)
材料科学
价带
计算化学
导带
凝聚态物理
纳米技术
化学
量子力学
物理
光电子学
电子
催化作用
生物化学
作者
Jan Doumont,Fabien Tran,Peter Blaha
出处
期刊:Physical review
日期:2019-03-01
卷期号:99 (11)
被引量:27
标识
DOI:10.1103/physrevb.99.115101
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.
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