The results of the electronic structure calculations made in the large-unit-cell complete neglect of differential overlap approach are given for the crystals MF2 (M=Ca, Sr, Ba, Cd, Pb or Sn) and PbSnF4. The same approach is used for the impurity centre MF2:Cd (M=Ca, Sr, Ba and Pb) and the lattice distortion introduced by the symmetrical shift of the nearest cation neighbour. It is shown that the influence on the band structure of this lattice distortion is not large.

Original languageEnglish
Article number008
Pages (from-to)6603-6609
Number of pages7
JournalJournal of Physics: Condensed Matter
Volume1
Issue number37
DOIs
StatePublished - 1989

    Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

ID: 84361289