Ab initio calculations for with F- and M-centers

In an ab initio study of vacancies in the alkaline earth fluoride SrF 2 we calculated the electronic bulk properties of perfect SrF 2 crystals and with F- and M-centers. By means of the hybrid B3PW method, in which Hartree–Fock exchange is mixed with density functional theory exchange functionals, using Becke’s three-parameter method, combined with the non-local correlation functionals by Perdew and Wang, our result for the band gap of SrF 2 ( 11.31 eV ) agrees with experimental data ( 11.25 eV ) very well. Different kinds of vacancy basis sets for the F- and M-center in SrF 2 are tested to find the best description for simulating structural and electronic properties of such defects in SrF 2 . The resulting set is found to work also best for vacancies in CaF 2 and BaF 2 .