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• W2034971950 abstract "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 ${mathrm{ZrO}}_{2}$." @default.
• W2034971950 created "2016-06-24" @default.
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• W2034971950 date "2012-02-09" @default.
• W2034971950 modified "2023-10-15" @default.
• W2034971950 title "New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals" @default.
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• W2034971950 doi "https://doi.org/10.1103/physrevlett.108.066404" @default.
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