Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO3 (Q = Bi, P, Sb): A First-Principles Studyopen access
- Authors
- Parveen, Amna; Abbas, Zeesham; Hussain, Sajjad; Shaikh, Shoyebmohamad F.; Aslam, Muhammad; Jung, Jongwan
- Issue Date
- Dec-2023
- Publisher
- MDPI
- Keywords
- first-principles calculations; DFT; multiferroics; optical properties; perovskites; magnetic properties
- Citation
- MICROMACHINES, v.14, no.12
- Journal Title
- MICROMACHINES
- Volume
- 14
- Number
- 12
- URI
- https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/90025
- DOI
- 10.3390/mi14122251
- ISSN
- 2072-666X
2072-666X
- 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 QFeO(3) (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 epsilon 2(omega) was evident from the presented spectra as we substituted Bi with Sb and P in BiFeO3. QFeO(3) (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.
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