This paper describes the calculations of the electronic structures of the F-center in NaCL pure anion vacancy. F+ and F-centers in MgO by the embedded cluster method. This work is an alternative approach relative to the ICECAP method within which the embedded cluster model based on Johnson's Scattered Wave method is combined with the Mott-Littleton method. The main features of the model are: self-interaction correction of single-particle energies in the case of perfect crystals and point defects whose states are in the band gap of a perfect crystal: Mott-Littleton method modilication allowing for the description of the defect wave function in the analytical form: construction of the cluster one-electron potential when describing the rest of the crystal in shell mode terms.
Original languageEnglish
Pages (from-to)51-55
Number of pages5
JournalRadiation Effects and Defects in Solids
Volume134
Issue number1-4
DOIs
Publication statusPublished - 1 Dec 1995

    ASJC Scopus subject areas

  • Nuclear and High Energy Physics
  • Radiation
  • General Materials Science
  • Condensed Matter Physics

ID: 55649948