Polar catastrophe at the MgO(100)/SnO2(110) interface

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Abstract

First 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.
Original languageEnglish (US)
Pages (from-to)11129-11134
Number of pages6
JournalJ. Mater. Chem. C
Volume4
Issue number47
DOIs
StatePublished - 2016

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