Role of anisotropic Coulomb interactions in the superexchange coupling of mixed-valent Mn3O4
DC Field | Value | Language |
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dc.contributor.author | Yoon, Sangmoon | - |
dc.contributor.author | Lee, Sangmin | - |
dc.contributor.author | Pang, Subeen | - |
dc.contributor.author | Kim, Miyoung | - |
dc.contributor.author | Kwon, Young-Kyun | - |
dc.date.accessioned | 2022-03-03T04:40:29Z | - |
dc.date.available | 2022-03-03T04:40:29Z | - |
dc.date.created | 2022-03-03 | - |
dc.date.issued | 2021-07 | - |
dc.identifier.issn | 2469-9950 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/83602 | - |
dc.description.abstract | We report the importance of anisotropic Coulomb interactions in DFT+ U calculations of the electronic and magnetic properties of Mn3O4. The effects of anisotropic interactions in Mn2+ and Mn3+ are examined separately by defining two different sets of Hubbard parameters: U2+ and J(2+) for Mn2+ and U3+ and J(3+) for Mn3+. The anisotropic interaction in Mn3+ has significant effects on the physical properties of Mn3O4 including local magnetic moments, canted angle, spontaneous magnetic moment, and superexchange coupling, but that in Mn2+ has no noticeable effect. Weak ferromagnetic interchain superexchange observed experimentally is predicted only if a sizable anisotropic interaction is considered in Mn3+. By analyzing the eigenoccupations of the on-site Mn density matrix, we find that the spin channel involving Mn3+ d(x)(2)-y(2) orbitals, which governs the 90 degrees correlation superexchange, is directly controlled by the anisotropic interactions. These findings indicate that the exchange correction J for the intraorbital Coulomb potential is critical for the first-principles description of Mn oxides containing Mn3+ or Mn4+. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.relation.isPartOf | PHYSICAL REVIEW B | - |
dc.title | Role of anisotropic Coulomb interactions in the superexchange coupling of mixed-valent Mn3O4 | - |
dc.type | Article | - |
dc.type.rims | ART | - |
dc.description.journalClass | 1 | - |
dc.identifier.wosid | 000680427500001 | - |
dc.identifier.doi | 10.1103/PhysRevB.104.035158 | - |
dc.identifier.bibliographicCitation | PHYSICAL REVIEW B, v.104, no.3 | - |
dc.description.isOpenAccess | N | - |
dc.identifier.scopusid | 2-s2.0-85111662880 | - |
dc.citation.title | PHYSICAL REVIEW B | - |
dc.citation.volume | 104 | - |
dc.citation.number | 3 | - |
dc.contributor.affiliatedAuthor | Yoon, Sangmoon | - |
dc.type.docType | Article | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | MAGNETIC-PROPERTIES | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Physics, Applied | - |
dc.relation.journalWebOfScienceCategory | Physics, Condensed Matter | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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