BiFeO₃ Electronic Band Structure Calculations

Abstract

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.

Study of the optical properties of BiFeO3 under different heat treatment temperatures

“…On the other hand, Stoch et. al [10] performed the calculations of the electronic structure of BiFeO3 using the hybrid exchange interaction potential, which gave a band gap of 2.18 eV in their state density calculations.…”

Above-Band-Gap Voltage from Oriented Bismuth Ferrite Ceramic Photovoltaic Cells

“…7,8 Subsequently, more and more materials with an open-circuit voltage higher than the band gap have been reported, such as the multiferroic material barium titania (BTO) and bismuth ferrite (BFO) with a relatively small band gap (2.2−2.7 eV). 3,9,10 The above-band-gap voltages follow two major mechanisms, domain walls and bulk photovoltaic effects (BPVs). 11,12 Accumulated high voltage of over 16 V from 10 mV on successive BFO domain walls is reported (Scheme 1a).…”

“…An open-circuit voltage limited by the band gap is a general efficiency limitation in solar cells due to the device working principle . Solar cells with an above-band-gap voltage are attracting research interest these days for multiferroic materials. − Since the research on the mechanism of high voltage above the band gap was initiated from 1946, lead sulfide, cadmium telluride, and cadmium sulfide are very initial reported materials to open-circuit voltages of 3, 7, and 17 V, respectively, higher than their corresponding band gaps. , Subsequently, more and more materials with an open-circuit voltage higher than the band gap have been reported, such as the multiferroic material barium titania (BTO) and bismuth ferrite (BFO) with a relatively small band gap (2.2–2.7 eV). ,, …”