The discrete variation (DV) and molecular static methods are used to study the effects of atomic displacements near the anion vacancies and He impurity centers in the interstitial and vacancy positions on the electronic structure of CaF2. Lattice ion displacements near the helium atom were estimated at ≤1% lattice constant in the former case and ≤4% in the latter. This leads to decreased splitting between the occupied and vacant impurity levels in the presence of isolated defects and to increased splitting for interacting defects. Effective charges are less sensitive to lattice relaxation than the electronic energy spectrum, except the case of high defect concentration.
Original languageEnglish
Pages (from-to)711-716
Number of pages6
JournalJournal of Structural Chemistry
Volume42
Issue number5
DOIs
Publication statusPublished - 1 Jan 2001

    WoS ResearchAreas Categories

  • Chemistry, Inorganic & Nuclear
  • Chemistry, Physical

    ASJC Scopus subject areas

  • Inorganic Chemistry
  • Materials Chemistry
  • Physical and Theoretical Chemistry

ID: 42975191