The plane-wave pseudopotential method was used to study point defects. Results were presented for native defects as well as for the predominant impurities. In addition to Fi, VCd and OF were found to be easily-formed compensating acceptors. In the case of In and Ga impurities, an experimentally observed large Stokes shift could not be established, and the results ruled out symmetrical atomic relaxation as being the mechanism which led to bistable behavior.

Ab initio Study of Point Defects in CdF2. T.Mattila, S.Pöykkö, R.M.Nieminen: Physical Review B, 1997, 56[24], 15665-71