BiFeO3 Electronic Band Structure Calculations

Bismuth ferrite belongs to magnetoelectric compounds which join, in the same crystal phase, two mutually excluding order parameters like magnetic and ferroelectric. In case of BiFeO3 both of these transition temperatures are considerably above room temperature what is important form the point of view of applications. In this paper electronic band structure calculations are presented. In the calculations, hybrid exchange interaction potential is applied, which gives the possibility to obtain correct insulating character of the compound without application of arbitrary Hubbard U parameter. The calculated densities of electronic states and magnetic properties are described.