D-Type Anti-Ferromagnetic Ground State in Ca₂Mn₂O₅

dc.contributor.authorLiu, Panen_US
dc.contributor.authorWang, Wei-Huaen_US
dc.contributor.authorWang, Weichaoen_US
dc.contributor.authorCheng, Ya-Huien_US
dc.contributor.authorLu, Fengen_US
dc.contributor.authorLiu, Huien_US
dc.contributor.utdAuthorWang, Weichaoen_US
dc.date.accessioned2018-09-14T19:17:36Z
dc.date.available2018-09-14T19:17:36Z
dc.date.created2017-02
dc.date.issued2017-02en_US
dc.description.abstractWe study the electronic and magnetic properties of an oxygen-deficient perovskite Ca₂Mn₂O₅ based on the first principle calculations. The calculations show that the ground state of Ca₂Mn₂O₅ is a D-type anti-ferromagnetic structure with the anti-ferromagnetic spin coupling along the c-direction. The corresponding electronic structure of the D-type state is investigated, and the results display that Ca₂Mn₂O₅ is an insulator with an indirect energy gap of ~2.08 eV. By the partial density-of-state analysis, the valence band maximum is mainly contributed to by the O-2p orbitals and the conduction band minimum is contributed to by the O-2p and Mn-3d orbitals. Due to the Coulomb repulsion interaction between electrons, the density of state of Mn-3d is pulled to -6--4.5 eV. .en_US
dc.description.departmentErik Jonsson School of Engineering and Computer Scienceen_US
dc.identifier.bibliographicCitationLiu, Pan, Wei-Hua Wang, Wei-Chao Wang, Ya-Hui Cheng, et al. 2017. "D-type antI-ferromagnetic ground state in Ca₂Mn₂O₅." Chinese Physics Letters 34(2), doi:10.1088/0256-307X/34/2/027101en_US
dc.identifier.issn0256-307Xen_US
dc.identifier.issue2en_US
dc.identifier.urihttp://hdl.handle.net/10735.1/6076
dc.identifier.volume34en_US
dc.language.isoenen_US
dc.publisherIOP Publishing Ltden_US
dc.relation.urihttp://dx.doi.org/10.1088/0256-307X/34/2/027101
dc.rights©2017 Chinese Physical Society and IOP Publishing Ltd.en_US
dc.source.journalChinese Physics Lettersen_US
dc.subjectMolecular dynamicsen_US
dc.subjectMetallic oxidesen_US
dc.subjectElectrocatalysisen_US
dc.subjectPerovskiteen_US
dc.subjectFerromagnetic materialsen_US
dc.subjectCoulomb excitationen_US
dc.titleD-Type Anti-Ferromagnetic Ground State in Ca₂Mn₂O₅en_US
dc.type.genrearticleen_US

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