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Cited 12 time in webofscience Cited 12 time in scopus
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dc.contributor.authorKim, S-
dc.contributor.authorKim, K-
dc.contributor.authorMin, BI-
dc.date.accessioned2015-07-07T19:05:33Z-
dc.date.available2015-07-07T19:05:33Z-
dc.date.created2014-07-23-
dc.date.issued2014-07-18-
dc.identifier.issn1098-0121-
dc.identifier.other2015-OAK-0000030072en_US
dc.identifier.urihttps://oasis.postech.ac.kr/handle/2014.oak/13084-
dc.description.abstractIn order to explore the driving mechanism of the concomitant metal-insulator and structural transitions in quasi-one-dimensional hollandite K2Cr8O16, electronic structures and phonon properties are investigated by employing the ab initio density functional theory (DFT) calculations. We have found that the imaginary phonon frequency reflecting the structural instability appears only in the DFT + U (U: Coulomb correlation) calculation, which indicates that the Coulomb correlation plays an essential role in the structural transition. The lattice displacements of the softened phonon at X explain the observed lattice distortions in K2Cr8O16 perfectly well, suggesting the Peierls distortion vector Q of X (0, 0, 1/2). The combined study of electronic and phonon properties reveals that half-metallic K2Cr8O16, upon cooling, undergoes the correlation-assisted Peierls transition to become a Mott-Peierls ferromagnetic insulator at low temperature.-
dc.description.statementofresponsibilityopenen_US
dc.languageEnglish-
dc.publisherAPS-
dc.relation.isPartOfPHYSICAL REVIEW B-
dc.rightsBY_NC_NDen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/2.0/kren_US
dc.subjectTOTAL-ENERGY CALCULATIONS-
dc.subjectAUGMENTED-WAVE METHOD-
dc.subjectBASIS-SET-
dc.titleStructural instability and the Mott-Peierls transition in a half-metallic hollandite : K2Cr8O16-
dc.typeArticle-
dc.contributor.college물리학과en_US
dc.identifier.doi10.1103/PHYSREVB.90.045124-
dc.author.googleSooran Kimen_US
dc.author.googleKyoo Kimen_US
dc.author.googleB. I. Minen_US
dc.relation.volume90en_US
dc.relation.issue4en_US
dc.relation.startpage45124en_US
dc.relation.lastpage45124en_US
dc.contributor.id10069852en_US
dc.relation.journalPHYSICAL REVIEW Ben_US
dc.relation.indexSCI급, SCOPUS 등재논문en_US
dc.relation.sciSCIen_US
dc.collections.nameJournal Papersen_US
dc.type.rimsART-
dc.identifier.bibliographicCitationPHYSICAL REVIEW B, v.90, no.4, pp.45124 - 45124-
dc.identifier.wosid000339445300003-
dc.date.tcdate2019-01-01-
dc.citation.endPage45124-
dc.citation.number4-
dc.citation.startPage45124-
dc.citation.titlePHYSICAL REVIEW B-
dc.citation.volume90-
dc.contributor.affiliatedAuthorMin, BI-
dc.identifier.scopusid2-s2.0-84904894247-
dc.description.journalClass1-
dc.description.journalClass1-
dc.description.wostc5-
dc.description.scptc4*
dc.date.scptcdate2018-10-274*
dc.type.docTypeArticle-
dc.subject.keywordPlusTOTAL-ENERGY CALCULATIONS-
dc.subject.keywordPlusAUGMENTED-WAVE METHOD-
dc.subject.keywordPlusBASIS-SET-
dc.relation.journalWebOfScienceCategoryMaterials Science, Multidisciplinary-
dc.relation.journalWebOfScienceCategoryPhysics, Applied-
dc.relation.journalWebOfScienceCategoryPhysics, Condensed Matter-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.relation.journalResearchAreaMaterials Science-
dc.relation.journalResearchAreaPhysics-

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