Theoretical investigations were made of the electronic structures of BaF2 and LaF3 crystals and of BaF2–LaF3 complexes; with and without La impurity. Changes in the structure of the state density, electronic spectrum and effective charges caused by defects were analyzed. It was demonstrated that the next-nearest neighbor position of the [La3+Fi-] defect in BaF2 was more stable than the nearest-neighbor position.

Theoretical Investigation of the Electronic and Spatial Structures of the La Impurity in a BaF2 Crystal. Y.L.Korol, A.F.Rybalko, A.B.Sobolev, A.Y.Kuznetsov, A.N.Varaksin: Russian Physics Journal, 2003, 46[2], 126-32