期刊
PHYSICAL REVIEW B
卷 97, 期 12, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.97.121112
关键词
-
资金
- Swiss National Science Foundation (SNSF) [200020-172524]
- Swiss National Science Foundation (SNF) [200020_172524] Funding Source: Swiss National Science Foundation (SNF)
We construct hybrid functionals in a nonempirical way by fixing the fraction of Fock exchange through either the long-range screening or the generalized Koopmans' condition applied to defect charge-transition levels. These functionals not only give band gaps of solids as accurate as state-of-the-art GW calculations, but are also capable of describing polaronic distortions. The Koopmans' condition is found to be satisfied across a series of defects, to the point of achieving accurate band gaps through a hydrogen probe. Extension to range-separated functionals demonstrates the robustness of the present approach.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据