BiFeO3 Electronic Band Structure Calculations

A. Stocha, P. Zachariasza, I. Krakowiakb, P. Stochc aInstitute of Electron Technology Krakow Division, Krakow, Poland bWarsaw University of Technology, Faculty of Automotive and Construction Machinery Engineering, Warsaw, Poland cAGH University of Science and Technology, Faculty of Materials Science and Ceramics, Krakow, Poland

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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.

DOI:10.12693/APhysPolA.135.593 topics: magnetoelectrics, magnetic properties, {\\em ab initio}, band structure, perovskite