Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO₃ (Q = Bi, P, Sb): A First-Principles Study

Abstract

One of the primary objectives of scientific research is to create state-of-the-art multiferroic (MF) materials that exhibit interconnected properties, such as piezoelectricity, magnetoelectricity, and magnetostriction, and remain functional under normal ambient temperature conditions. In this study, we employed first-principles calculations to investigate how changing pnictogen elements affect the structural, electronic, magnetic, and optical characteristics of QFeO3 (Q = Bi, P, SB). Electronic band structures reveal that BiFeO3 is a semiconductor compound; however, PFeO3 and SbFeO3 are metallic. The studied compounds are promising for spintronics, as they exhibit excellent magnetic properties. The calculated magnetic moments decreased as we replaced Bi with SB and P in BiFeO3. A red shift in the values of ε2(ω) was evident from the presented spectra as we substituted Bi with Sb and P in BiFeO3. QFeO3 (Q = Bi, P, SB) showed the maximum absorption of incident photons in the visible region. The results obtained from calculating the optical parameters suggest that these materials have a strong potential to be used in photovoltaic applications.

Keywords

• first-principles calculations
• DFT
• multiferroics
• optical properties
• perovskites
• magnetic properties