期刊
PHYSICAL REVIEW LETTERS
卷 108, 期 6, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.108.066404
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-
资金
- Alexander von Humboldt Foundation
We propose a powerful scheme to accurately determine the formation energy and thermodynamic charge transition levels of point defects in nonmetals. Previously unknown correlations between defect properties and the valence-band width of the defect-free host material are identified allowing for a determination of the former via an accurate knowledge of the latter. These correlations are identified through a series of hybrid density-functional theory computations and an unbiased exploration of the parameter space that defines the Hyde-Scuseria-Ernzerhof family of hybrid functionals. The applicability of this paradigm is demonstrated for point defects in Si, Ge, ZnO, and ZrO2.
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