Structure and properties of oxygen centers in CaF2 crystals from ab initio embedded cluster calculations

Andrey S. Mysovsky, Peter V. Sushko, Evgeny A. Radzhabov, Michael Reichling, and Alexander L. Shluger
Phys. Rev. B 84, 064133 – Published 31 August 2011


We present the results of ab initio calculations of several intrinsic and oxygen-containing defects in CaF2 including an F center, a substitutional O ion, an O2-vacancy dipole, and FA(O2) and F2A+(O2) centers. The calculations have been performed using a hybrid density functional and an embedded cluster method. The calculated optical absorption (OA) spectra and magnetic properties are in a very good agreement with available experimental data. It is suggested that isolated substitutional O ions induce an OA band in the vacuum ultraviolet region at about 7 eV. The nature of the OA bands associated with O2-vacancy dipoles and other, more complex, defects is clarified and corresponding luminescence mechanisms are discussed.

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  • Received 6 February 2011


©2011 American Physical Society

Authors & Affiliations

Andrey S. Mysovsky1,*, Peter V. Sushko2,3, Evgeny A. Radzhabov1, Michael Reichling4, and Alexander L. Shluger2,3

  • 1Vinogradov Institute of Geochemistry, Russian Academy of Science, Siberian Branch, 1a Favorsky St., 664033 Irkutsk, Russia
  • 2Department of Physics and Astronomy and London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom
  • 3WPI-Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
  • 4Fachbereich Physik, Universität Osnabrück, Barbarastrasse 7, 49076 Osnabrück, Germany

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Vol. 84, Iss. 6 — 1 August 2011

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