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Publication Detail
Structure and properties of oxygen centers in CaF2 crystals from ab initio embedded cluster calculations
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Mysovsky AS, Sushko PV, Radzhabov EA, Reichling M, Shluger AL
  • Publisher:
    AMER PHYSICAL SOC
  • Publication date:
    31/08/2011
  • Journal:
    PHYS REV B
  • Volume:
    84
  • Issue:
    6
  • Print ISSN:
    1098-0121
  • Language:
    EN
  • Keywords:
    CALCIUM-FLUORIDE CRYSTALS, ALKALINE EARTH FLUORIDES, WHITE-LIGHT CONTINUUM, ELECTRONIC-STRUCTURE, OPTICAL-PROPERTIES, THERMAL DEPOLARIZATION, VACANCY CENTERS, IONIC-CRYSTALS, COLOR-CENTERS, LASER-DAMAGE
  • Addresses:
    Mysovsky, AS
    Russian Acad Sci
    Ap Vinogradov Geochem Inst
    Siberian Branch
    Irkutsk
    664033
    Russia

    UCL
    London Ctr Nanotechnol
    London
    WC1E 6BT
    England

    Tohoku Univ
    WPI Adv Inst Mat Res
    Sendai
    Miyagi
    9808577
    Japan
Abstract
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 F-A(O2-) and F-2A(+)(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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