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 language | English (US) |
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Pages (from-to) | 11129-11134 |
Number of pages | 6 |
Journal | J. Mater. Chem. C |
Volume | 4 |
Issue number | 47 |
DOIs | |
State | Published - 2016 |