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

R. Ramprasad, H. Zhu, Patrick Rinke, and Matthias Scheffler
Phys. Rev. Lett. 108, 066404 – Published 9 February 2012

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.

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  • Received 26 September 2011

DOI:https://doi.org/10.1103/PhysRevLett.108.066404

© 2012 American Physical Society

Authors & Affiliations

R. Ramprasad1, H. Zhu1, Patrick Rinke2, and Matthias Scheffler2

  • 1Chemical, Materials and Biomolecular Engineering and Institute of Materials Science, University of Connecticut, 97 North Eagleville Road, Storrs, Connecticut 06269, USA
  • 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany

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Issue

Vol. 108, Iss. 6 — 10 February 2012

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