title: New perspective on formation energies and energy levels of point defects in nonmetals.
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.
authors.affiliation: Chemical, Materials and Biomolecular Engineering, University of Connecticut, Storrs, Connecticut 06269, USA.
authors.forename: R
authors.initials: R
authors.lastname: Ramprasad
authors.forename: H
authors.initials: H
authors.lastname: Zhu
authors.forename: Patrick
authors.initials: P
authors.lastname: Rinke
authors.forename: Matthias
authors.initials: M
authors.lastname: Scheffler