Issue 47, 2016

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

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.

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

Article information

Article type
Paper
Submitted
30 Sep 2016
Accepted
21 Oct 2016
First published
14 Nov 2016

J. Mater. Chem. C, 2016,4, 11129-11134

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

A. Albar and U. Schwingenschlögl, J. Mater. Chem. C, 2016, 4, 11129 DOI: 10.1039/C6TC04264C

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