Application of on-site hybrid exchange and correlation functional in the study of multiferroic R3c BiFeO3 compound

Abstract

In this work, we report calculations of the structural, electronic, magnetic, optical and ferroelectric properties of multiferroic R3c BiFeO3 compound using an on-site PBE0 hybrid and the generalized gradient approximation (GGA) exchange and correlation (XC) functional within the framework of spin density functional theory (SDFT). R3c BiFeO3 is a prototypical example of a strongly correlated and magnetoelectric material, which poses a challenge for a standard XC functional (such as GGA). We compare our results with available experimental data and those calculated using the GGA, as well as with previous SDFT calculations employing a different XC functional. We verify that PBE0 calculations of R3c BiFeO3 can predict the lattice parameters, Fe-O distances, energy band gap, spin magnetic moment of the Fe atom, magnetic order, and optical spectra, with results that are in good agreement with the experimental data. This study offers perspectives for further investigations of other multiferroic compounds and other crystalline phases of BiFeO3 using the on-site PBE0 hybrid XC functional.