European Physical Journal B -- Condensed Matter. May2011, Vol. 81 Issue 1, p115-120. 6p. 1 Diagram, 5 Charts, 4 Graphs.
ELECTRONIC structure, FLUORIDES, EXCITED state chemistry, ELECTRIC properties of crystals, DENSITY functionals, ENERGY levels (Quantum mechanics), and WAVE functions
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated for the cubic structures CaF, SrF, BaF, CdF, HgF, β-PbF, using a plane waves expansion of the wave functions, show good comparison with existing experimental data and previous theoretical results. The electronic density of states at the gap region for all the compounds and their energy-band structure have been calculated and compared with the existing data in the literature. General trends for the ground-state parameters, the electronic energy-bands and transition energies for all the fluorides considered are given and discussed in details. Moreover, for the first time results for HgF have been presented. [ABSTRACT FROM AUTHOR]