A theoretical investigation of the electronic structure and some thermodynamic properties of β-PbF2

Abstract

The electronic structure and some structural and thermodynamic properties of beta -PbF₂ have been theoretically investigated by means of the periodic Hartree-Fock method within a core-pseudopotential framework, and using a 3-1G (split-valence) basis set for valence electrons. Band structure, projected densities of states (DOS) and Mulliken populations are discussed; the ionic character of beta -PbF₂ is confirmed (net charge on fluorine, -0.80 electron). The calculated total DOS is compared with the available photo-emission spectrum. The unit-cell parameter, the energy of formation, the bulk modulus and its derivative with respect to pressure (related to the Gruneisen constant) are also studied. The results are in overall agreement with previous semi-empirical theoretical calculations and with experimental data.