Prediction of thickness limits of ideal polar ultrathin films

Competition between electronic and atomic reconstruction is a constantly recurring theme in transition-metal oxides. We use density functional theory calculations to study this competition for a model system consisting of a thin film of the polar, infinite-layer structure ACuO sub(2) (A = Ca, Sr, Ba...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2012-03, Vol.85 (12), Article 121411
Main Authors: Zhong, Zhicheng, Koster, G., Kelly, Paul J.
Format: Article
Language:English
Subjects:
Chains
Competition
Condensed matter
Electronic structure
Electronics
Mathematical models
Reconstruction
Thin films
Unit cell
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Summary:Competition between electronic and atomic reconstruction is a constantly recurring theme in transition-metal oxides. We use density functional theory calculations to study this competition for a model system consisting of a thin film of the polar, infinite-layer structure ACuO sub(2) (A = Ca, Sr, Ba) grown on a nonpolar, perovskite SrTiO sub(3) substrate. A transition from the bulk planar structure to a chain-type thin film accompanied by substantial changes to the electronic structure is predicted for a SrCu0 sub(2) film fewer than five unit cells thick. An analytical model explains why atomic reconstruction becomes more favorable than electronic reconstruction as the film becomes thinner, and suggests that similar considerations should be valid for other polar films.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.85.121411