Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO3 (Q = Bi, P, Sb): A First-Principles Study
DC Field | Value | Language |
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dc.contributor.author | Parveen, Amna | - |
dc.contributor.author | Abbas, Zeesham | - |
dc.contributor.author | Hussain, Sajjad | - |
dc.contributor.author | Shaikh, Shoyebmohamad F. | - |
dc.contributor.author | Aslam, Muhammad | - |
dc.contributor.author | Jung, Jongwan | - |
dc.date.accessioned | 2024-01-11T02:30:21Z | - |
dc.date.available | 2024-01-11T02:30:21Z | - |
dc.date.issued | 2023-12 | - |
dc.identifier.issn | 2072-666X | - |
dc.identifier.issn | 2072-666X | - |
dc.identifier.uri | https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/90025 | - |
dc.description.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. | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | MDPI | - |
dc.title | Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO3 (Q = Bi, P, Sb): A First-Principles Study | - |
dc.type | Article | - |
dc.identifier.wosid | 001132842700001 | - |
dc.identifier.doi | 10.3390/mi14122251 | - |
dc.identifier.bibliographicCitation | MICROMACHINES, v.14, no.12 | - |
dc.description.isOpenAccess | Y | - |
dc.identifier.scopusid | 2-s2.0-85180644275 | - |
dc.citation.title | MICROMACHINES | - |
dc.citation.volume | 14 | - |
dc.citation.number | 12 | - |
dc.type.docType | Article | - |
dc.publisher.location | Switzerland | - |
dc.subject.keywordAuthor | first-principles calculations | - |
dc.subject.keywordAuthor | DFT | - |
dc.subject.keywordAuthor | multiferroics | - |
dc.subject.keywordAuthor | optical properties | - |
dc.subject.keywordAuthor | perovskites | - |
dc.subject.keywordAuthor | magnetic properties | - |
dc.subject.keywordPlus | MULTIFERROIC PROPERTIES | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | PHASE-TRANSITIONS | - |
dc.subject.keywordPlus | BIFEO3 CERAMICS | - |
dc.subject.keywordPlus | PEROVSKITE | - |
dc.subject.keywordPlus | FERROELECTRICITY | - |
dc.subject.keywordPlus | PRESSURE | - |
dc.subject.keywordPlus | PROGRESS | - |
dc.subject.keywordPlus | ORIGIN | - |
dc.subject.keywordPlus | STRAIN | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Science & Technology - Other Topics | - |
dc.relation.journalResearchArea | Instruments & Instrumentation | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Analytical | - |
dc.relation.journalWebOfScienceCategory | Nanoscience & Nanotechnology | - |
dc.relation.journalWebOfScienceCategory | Instruments & Instrumentation | - |
dc.relation.journalWebOfScienceCategory | Physics, Applied | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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