期刊
PHYSICAL REVIEW B
卷 90, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.90.035146
关键词
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资金
- Knut & Alice Wallenberg Foundation Isotopic Control for Ultimate Materials Properties
- Swedish Research Council (VR) Grants [621-2011-4426, 621-2011-4249]
- Swedish Foundation for Strategic Research program SRL Grant [10-0026]
- Swedish National Infrastructure for Computing Grants [SNIC 001/12-275, SNIC 2013/1-331]
- Lendulet program of Hungarian Academy of Sciences
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
- Linnaeus Environment at Linkoping on Nanoscale Functional Materials (LiLi-NFM) - VR
Hybrid functionals serve as a powerful practical tool in different fields of computational physics and quantum chemistry. On the other hand, their applicability for the case of correlated d and f orbitals is still questionable and needs more considerations. In this article we formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correction term of the DFT+ U method. The resultant formula indicates that the screening of the onsite electron repulsion is governed by the ratio of the exact exchange in hybrid functionals. Our derivation provides a theoretical justification for adding a DFT+ U-like on-site potential in hybrid-DFT calculations to resolve issues caused by overscreening of localized states. The resulting scheme, hybrid DFT+ V-w, is tested for chromium impurity in wurtzite AlN and vanadium impurity in 4H-SiC, which are paradigm examples of systems with different degrees of localization between host and impurity orbitals.
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