Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO3 (Q = Bi, P, Sb): A First-Principles Study
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO3 (Q = Bi, P, Sb): A First-Principles Study
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| Автор |
Parveen, A.
Abbas, Z. Hussain, S. Shaikh, S. F. Aslam, M. Jung, J. |
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| Тематика |
DFT
FIRST-PRINCIPLES CALCULATIONS MAGNETIC PROPERTIES MULTIFERROICS OPTICAL PROPERTIES PEROVSKITES ANTIMONY ANTIMONY COMPOUNDS BISMUTH COMPOUNDS CRYSTALLOGRAPHY ENERGY GAP MAGNETIC MOMENTS MAGNETIC PROPERTIES PEROVSKITE DFT FIRST PRINCIPLE CALCULATIONS FIRST-PRINCIPLE STUDY MULTIFERROIC MATERIALS MULTIFERROICS PRIMARY OBJECTIVE PROPERTY SCIENTIFIC RESEARCHES STATE OF THE ART TEMPERATURE CONDITIONS IRON COMPOUNDS |
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| Описание |
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 (Formula presented.) 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. © 2023 by the authors.
King Saud University, KSU; Ministry of Education, MOE: 2020R1A6A1A03043435, 2022R1A6C101A774; National Research Foundation of Korea, NRF This research was supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (2020R1A6A1A03043435, 2022R1A6C101A774). The authors extend their sincere appreciation to the Researchers Supporting Project (number RSP2023R370), King Saud University, Riyadh, Saudi Arabia for the financial support. |
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| Дата |
2024-04-05T16:38:28Z
2024-04-05T16:38:28Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Parveen, A, Abbas, Z, Hussain, S, Shaikh, SF, Aslam, M & Jung, J 2023, 'Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO3 (Q = Bi, P, Sb): A First-Principles Study', Micromachines, Том. 14, № 12, 2251. https://doi.org/10.3390/mi14122251
Parveen, A., Abbas, Z., Hussain, S., Shaikh, S. F., Aslam, M., & Jung, J. (2023). Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO3 (Q = Bi, P, Sb): A First-Principles Study. Micromachines, 14(12), [2251]. https://doi.org/10.3390/mi14122251 2072-666X Final All Open Access, Gold, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85180644275&doi=10.3390%2fmi14122251&partnerID=40&md5=3e3fdf011498584fd2dd70667818e879 https://www.mdpi.com/2072-666X/14/12/2251/pdf?version=1702807580 http://elar.urfu.ru/handle/10995/131078 10.3390/mi14122251 85180644275 001132842700001 |
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| Язык |
en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
cc-by https://creativecommons.org/licenses/by/4.0/ |
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| Формат |
application/pdf
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| Издатель |
Multidisciplinary Digital Publishing Institute (MDPI)
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| Источник |
Micromachines
Micromachines |
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