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dc.contributor.authorAlbar, Arwa
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2017-01-02T09:28:32Z
dc.date.available2017-01-02T09:28:32Z
dc.date.issued2016
dc.identifier.citationAlbar A, Schwingenschlögl U (2016) Polar catastrophe at the MgO(100)/SnO2(110) interface. J Mater Chem C 4: 11129–11134. Available: http://dx.doi.org/10.1039/c6tc04264c.
dc.identifier.issn2050-7526
dc.identifier.issn2050-7534
dc.identifier.doi10.1039/c6tc04264c
dc.identifier.urihttp://hdl.handle.net/10754/622451
dc.description.abstractFirst principles calculations, based on density functional theory, are used to investigate the structural and electronic properties of the epitaxial MgO(100)/SnO2(110) interface of wide band gap insulators. Depending on the interface termination, nonmagnetic metallic and half-metallic interface states are observed. The formation of these states is explained by a polar catastrophe model for nonpolar-polar interfaces. Strong lattice distortions and buckling develop in SnO2, which influence the interface properties as the charge discontinuity is partially screened. Already a single unit cell of SnO2 is sufficient to drive the polar catastrophe scenario. © 2016 The Royal Society of Chemistry.
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2016/TC/C6TC04264C
dc.titlePolar catastrophe at the MgO(100)/SnO2(110) interface
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJ. Mater. Chem. C
kaust.personAlbar, Arwa
kaust.personSchwingenschlögl, Udo


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