First-principles study of charge-ordered insulating phases in Ruddlesden-Popper LaSr2V2O7
DC Field | Value | Language |
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dc.contributor.author | Park, Se Young | - |
dc.date.accessioned | 2022-11-03T08:40:03Z | - |
dc.date.available | 2022-11-03T08:40:03Z | - |
dc.date.created | 2022-11-03 | - |
dc.date.issued | 2022-12 | - |
dc.identifier.issn | 1567-1739 | - |
dc.identifier.uri | http://scholarworks.bwise.kr/ssu/handle/2018.sw.ssu/42648 | - |
dc.description.abstract | We investigate the electronic properties of Ruddlesden-Popper LaSr2V2O7 using first-principles density functional theory. By substituting La to Sr in the experimentally reported Ruddlesden-Popper Sr3V2O7 we find the charge -ordered insulating phases. The charge ordering is induced from the average nominal valence of V3.5+ by La -substitution, which in turn disproportionates to a 1:1 ratio of V4+ and V3+ sites. The charge ordering is accompanied by the uniaxial Jahn-Teller distortion compatible with the charge ordering pattern where compression (elongation) along the [110]-direction lowers dxz (dxy/dyz) orbitals with respect to the other t2g orbitals. The comparison of total energies with different charge and magnetic ordering patterns shows that the ground state is insulating with a checkerboard-type of charge ordering and an A-type (layered) antiferromagnetic ordering. Our work, proposing a new charge-ordered insulating phase by A-site substitution, provides an effective way to design insulating oxides with charge ordering. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER | - |
dc.relation.isPartOf | CURRENT APPLIED PHYSICS | - |
dc.title | First-principles study of charge-ordered insulating phases in Ruddlesden-Popper LaSr2V2O7 | - |
dc.type | Article | - |
dc.identifier.doi | 10.1016/j.cap.2022.09.009 | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | CURRENT APPLIED PHYSICS, v.44, pp.110 - 116 | - |
dc.description.journalClass | 1 | - |
dc.identifier.wosid | 000869486600006 | - |
dc.identifier.scopusid | 2-s2.0-85139737020 | - |
dc.citation.endPage | 116 | - |
dc.citation.startPage | 110 | - |
dc.citation.title | CURRENT APPLIED PHYSICS | - |
dc.citation.volume | 44 | - |
dc.contributor.affiliatedAuthor | Park, Se Young | - |
dc.type.docType | Article | - |
dc.description.isOpenAccess | N | - |
dc.subject.keywordAuthor | Charge ordering | - |
dc.subject.keywordAuthor | Vanadates | - |
dc.subject.keywordAuthor | Ruddlesden-Popper phases | - |
dc.subject.keywordAuthor | Transition metal oxides | - |
dc.subject.keywordAuthor | Electronic structures | - |
dc.subject.keywordAuthor | First -principles calculations | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | METAL | - |
dc.subject.keywordPlus | TRANSITION | - |
dc.subject.keywordPlus | SPECTRA | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Physics, Applied | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.description.journalRegisteredClass | kci | - |
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