The energy band structure and optical spectra of FeBO3 calculated with allowance for strong electron correlations

Abstract

A model of the energy band structure of iron borate (FeBO3) is proposed that combines a one-electron description of the sp states of boron and oxygen with a many-electron description of the d states of iron. The Green functions of d electrons are calculated using the exact Lehmann spectral representation. The energies of the d-type quasiparticles are calculated using terms of the d 4, d 5, and d 6 electron configurations. The optical absorption spectrum of FeBO3 is determined by local excitons and by the electron excitations with charge transfer. The latter excitations control the nature of the dielectric gap in FeBO3 crystals. The model parameters are determined from a comparison to the exciton energies. The density of single-particle states in FeBO3 is calculated. The main bands in the calculated optical absorption spectrum agree well with experimental data for energies up to 3 eV.