Ab initio study of point defects in CdF2
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© 1997 American Physical Society (APS). This is the accepted version of the following article: Mattila, T. & Pöykkö, S. & Nieminen, Risto M. 1997. Ab initio study of point defects in CdF2. Physical Review B. Volume 56, Issue 24. 15665-15671. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.56.15665, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.56.15665.
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
1997
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Language
en
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15665-15671
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Physical Review B, Volume 56, Issue 24
Abstract
The plane-wave pseudopotential method is used to study point defects in CdF2. We present comprehensive results for the native defects as well as for dominant impurities. In addition to Fi, VCd and OF were found to be easily formed compensating acceptors. For In and Ga impurities the experimentally observed large Stokes shift could not be established, and the results rule out symmetric atomic relaxation as the mechanism leading to the bistable behavior. The limitations of the present approach utilizing density-functional theory and the local-density approximation in the case of ionic materials are addressed.Description
Keywords
cadmium fluoride, defects
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Citation
Mattila, T. & Pöykkö, S. & Nieminen, Risto M. 1997. Ab initio study of point defects in CdF2. Physical Review B. Volume 56, Issue 24. 15665-15671. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.56.15665.