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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 ZrO2.