Ab initio study of point-defects in CdF2

T. Mattila, S. Pöykkö, R.M. Nieminen

Research output: Contribution to journalArticleScientificpeer-review

22 Citations (Scopus)
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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.
Original languageEnglish
Pages (from-to)15665-15671
JournalPhysical Review B
Volume56
Issue number24
DOIs
Publication statusPublished - 1997
MoE publication typeA1 Journal article-refereed

Keywords

  • compound semiconductors
  • electronic structure
  • point defects

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