• Open Access

First-Principles Optical Spectra for F Centers in MgO

Patrick Rinke, André Schleife, Emmanouil Kioupakis, Anderson Janotti, Claudia Rödl, Friedhelm Bechstedt, Matthias Scheffler, and Chris G. Van de Walle
Phys. Rev. Lett. 108, 126404 – Published 20 March 2012

Abstract

The study of the oxygen vacancy (F center) in MgO has been aggravated by the fact that the positively charged and the neutral vacancy (F+ and F0, respectively) absorb at practically identical energies. Here we apply many-body perturbation theory in the G0W0 approximation and the Bethe-Salpeter approach to calculate the optical absorption and emission spectrum of the oxygen vacancy in all three charge states. We observe unprecedented agreement between the calculated and the experimental optical absorption spectra for the F0 and F+ center. Our calculations reveal that not only the absorption but also the emission spectra of different charge states peak at nearly the same energy, which leads to a reinterpretation of the F center’s optical properties.

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  • Received 18 November 2011

DOI:https://doi.org/10.1103/PhysRevLett.108.126404

This article is available under the terms of the Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.

Published by the American Physical Society

Authors & Affiliations

Patrick Rinke1,2,3, André Schleife3,4, Emmanouil Kioupakis1,5, Anderson Janotti1, Claudia Rödl3,4, Friedhelm Bechstedt3,4, Matthias Scheffler1,2,3,6, and Chris G. Van de Walle1

  • 1Materials Department, University of California, Santa Barbara, California 93106, USA
  • 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4–6, 14195 Berlin, Germany
  • 3European Theoretical Spectroscopy Facility (ETSF)
  • 4Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany
  • 5Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA
  • 6Chemistry Department, University of California, Santa Barbara, California 93106, USA

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Issue

Vol. 108, Iss. 12 — 23 March 2012

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