The net charge at interfaces between insulators

Bristowe, N C and Littlewood, P B and Artacho, Emilio (2011) The net charge at interfaces between insulators. Journal of Physics: Condensed Matter, 23 (8). 081001. DOI 10.1088/0953-8984/23/8/081001

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Abstract

The issue of the net charge at insulating oxide interfaces is briefly reviewed with the ambition of dispelling myths of such charges being affected by covalency and related charge density effects. For electrostatic analysis purposes, the net charge at such interfaces is defined by the counting of discrete electrons and core ion charges, and by the definition of the reference polarization of the separate, unperturbed bulk materials. The arguments are illustrated for the case of a thin film of LaAlO3 over SrTiO3 in the absence of free carriers, for which the net charge is exactly 0.5e per interface formula unit, if the polarization response in both materials is referred to zero bulk values. Further consequences of the argument are extracted for structural and chemical alterations of such interfaces, in which internal rearrangements are distinguished from extrinsic alterations (changes of stoichiometry, redox processes), only the latter affecting the interfacial net charge. The arguments are reviewed alongside the proposal of Stengel and Vanderbilt (2009 Phys. Rev. B 80 241103) of using formal polarization values instead of net interfacial charges, based on the interface theorem of Vanderbilt and King-Smith (1993 Phys. Rev. B 48 4442–55). Implications for non-centrosymmetric materials are discussed, as well as for interfaces for which the charge mismatch is an integer number of polarization quanta.

Item Type: Article
Uncontrolled Keywords: 2011AREP; IA62;
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Journal of Physics: Condensed Matter
Volume: 23
Page Range: 081001
Identification Number: 10.1088/0953-8984/23/8/081001
Depositing User: Sarah Humbert
Date Deposited: 25 Mar 2011 15:29
Last Modified: 23 Jul 2013 10:02
URI: http://eprints.esc.cam.ac.uk/id/eprint/2043

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