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강상관계물질연구단
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Electronic structure of Li2 RuO3 studied by LDA and LDA+DMFT calculations and soft x-ray spectroscopy

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dc.contributor.authorPchelkina Z.V.-
dc.contributor.authorPitman A.L.-
dc.contributor.authorMoewes A.-
dc.contributor.authorKurmaev E.Z.-
dc.contributor.authorTeck-Yee Tan-
dc.contributor.authorDarren C. Peets-
dc.contributor.authorJe-Geun Park-
dc.contributor.authorStreltsov S.V.-
dc.date.available2016-01-07T09:15:05Z-
dc.date.created2015-04-20-
dc.date.issued2015-03-
dc.identifier.issn2469-9950-
dc.identifier.urihttps://pr.ibs.re.kr/handle/8788114/2109-
dc.description.abstractThe electronic structure of Li2RuO3 was investigated using x-ray emission and absorption spectroscopy and by theoretical calculations employing two approaches: the local density approximation (LDA) and a combination of LDA with the cluster extension of dynamical mean-field theory (LDA+DMFT). The evolution of the spectral properties with the strength of electronic correlations is analyzed. We show that for moderate values of on-site Coulomb repulsion U and intra-atomic Hund's rule exchange JH,Li2RuO3 is in an orbital-selective strongly correlated state in the sense that a part of the t2g manifold (i.e., xz/yz) behaves as local atomic orbitals susceptible to Hubbard correlations, while the remaining (xy) orbitals must be described as bond-centered molecular orbitals. Both theoretical approaches succeed in explaining the x-ray data, and a comparison of the theoretical and experimental spectra provides a reasonable estimate of the possible correlation strength (U) and Hund's coupling (JH) in Li2RuO3. © 2015 American Physical Society-
dc.description.uri1-
dc.language영어-
dc.publisherAMER PHYSICAL SOC-
dc.titleElectronic structure of Li2 RuO3 studied by LDA and LDA+DMFT calculations and soft x-ray spectroscopy-
dc.typeArticle-
dc.type.rimsART-
dc.identifier.wosid000351875400002-
dc.identifier.scopusid2-s2.0-84926470163-
dc.identifier.rimsid19389ko
dc.date.tcdate2018-10-01-
dc.contributor.affiliatedAuthorTeck-Yee Tan-
dc.contributor.affiliatedAuthorDarren C. Peets-
dc.contributor.affiliatedAuthorJe-Geun Park-
dc.identifier.doi10.1103/PhysRevB.91.115138-
dc.identifier.bibliographicCitationPHYSICAL REVIEW B, v.91, no.11, pp.115138-
dc.citation.titlePHYSICAL REVIEW B-
dc.citation.volume91-
dc.citation.number11-
dc.citation.startPage115138-
dc.date.scptcdate2018-10-01-
dc.description.wostc7-
dc.description.scptc7-
dc.description.journalClass1-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
Appears in Collections:
Center for Correlated Electron Systems(강상관계 물질 연구단) > 1. Journal Papers (저널논문)
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