Electronic structure of fluorides: general trends for ground and excited state properties

TL;DR

This study uses density functional theory to analyze the electronic structure of various fluorite crystals, revealing general trends and providing new data for HgF2, with results aligning well with experimental and previous theoretical findings.

Contribution

It offers a comprehensive analysis of ground and excited state properties of fluorides, including first-time results for HgF2, enhancing understanding of their electronic structures.

Findings

Good agreement with experimental data for ground-state properties

Electronic density of states and band structures characterized

First theoretical results for HgF2 presented

Abstract

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 $CaF_{2}$,$SrF_{2}$, $BaF_{2}$, $CdF_{2}$, $HgF_{2}$, $\beta $-$PbF_{2}$, 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 $HgF_{2}$ have been presented.