Effect of charge doping on the electronic structure, orbital polarization, and structural distortion in nickelate superlattice

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dc.contributor.authorKim, Heung-Sikko
dc.contributor.authorHan, Myung Joonko
dc.date.accessioned2015-07-21T04:47:24Z-
dc.date.available2015-07-21T04:47:24Z-
dc.date.created2015-06-30-
dc.date.created2015-06-30-
dc.date.created2015-06-30-
dc.date.created2015-06-30-
dc.date.created2015-06-30-
dc.date.issued2015-06-
dc.identifier.citationPHYSICAL REVIEW B, v.91, no.23, pp.235102-
dc.identifier.issn2469-9950-
dc.identifier.urihttp://hdl.handle.net/10203/199776-
dc.description.abstractUsing first-principles density functional theory calculations, we investigated the effect of charge doping in a LaNiO3/SrTiO3 superlattice. The detailed analysis based on two different doping simulation methods clearly shows that the electronic and structural properties change in a systematic way, and that the orbital polarization (i.e., relative occupation of two Ni-e(g) orbitals) is reduced and the Ni to apical oxygen distance is enlarged as the number of doped electrons increases. Also, the rotation angles of the NiO6/TiO6 octahedra strongly and systematically depend on the doping. Our results not only suggest a possible way to control the orbital and structural properties by means of charge doping, but also provide useful information for understanding experiments under various doping situations such as oxygen vacancy.-
dc.languageEnglish-
dc.publisherAMER PHYSICAL SOC-
dc.titleEffect of charge doping on the electronic structure, orbital polarization, and structural distortion in nickelate superlattice-
dc.typeArticle-
dc.identifier.wosid000355411300002-
dc.identifier.scopusid2-s2.0-84931272101-
dc.type.rimsART-
dc.citation.volume91-
dc.citation.issue23-
dc.citation.beginningpage235102-
dc.citation.publicationnamePHYSICAL REVIEW B-
dc.identifier.doi10.1103/PhysRevB.91.235102-
dc.contributor.localauthorHan, Myung Joon-
dc.contributor.nonIdAuthorKim, Heung-Sik-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle-
dc.subject.keywordPlusAUGMENTED-WAVE METHOD-
dc.subject.keywordPlusOXIDE INTERFACES-
dc.subject.keywordPlusSUPERCONDUCTIVITY-
dc.subject.keywordPlusRECONSTRUCTION-
dc.subject.keywordPlusTRANSITIONS-
dc.subject.keywordPlusPEROVSKITES-
dc.subject.keywordPlusCOEXISTENCE-
dc.subject.keywordPlusINSULATOR-
dc.subject.keywordPlusGAS-
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