Electronic structure of fluorides: general trends for ground and excited state properties
Department of Physics, University of Cagliari and Istituto Officina dei Materiali (IOM) del Consiglio Nazionale delle Ricerche (CNR), Unita' Operativa SLACS S.P. Monserrato-Sestu Km 0.700, 09042 Monserrato (Cagliari), Italy
Corresponding author: a email@example.com
Revised: 22 March 2011
Published online: 4 May 2011
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 CaF2, SrF2, BaF2, CdF2, HgF2, β-PbF2, 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 HgF2 have been presented.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2011