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New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons22010

Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22064

Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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Volltexte (frei zugänglich)

e066404.pdf
(Verlagsversion), 530KB

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Zitation

Ramprasad, R., Zhu, H., Rinke, P., & Scheffler, M. (2012). New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals. Physical Review Letters, 108(6): 066404. doi:10.1103/PhysRevLett.108.066404.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0010-18A8-0
Zusammenfassung
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.