Published online by Cambridge University Press: 21 February 2011
The electronic structures of pure BaF2 crystal and lanthanum doped BaF2 crystal have been calculated in a self-consistent molecular-cluster model. The cluster is embedded in the crystal lattice and the entire system treatediteratively in the Hartree-Fock-Slater local-density theory. As lanthanum doped BaF2 is concerned, the obtained results revealed that the F1–i which is introduced by the lanthanum may contribute to the suppression ofthe slow component in the scintillation light of BaF2 crystal.