Prediction of thickness limits of ideal polar ultrathin films

Zhong, Z.C. and Koster, G. and Kelly, P.J. (2012) Prediction of thickness limits of ideal polar ultrathin films. Physical review B: Condensed matter and materials physics, 85 (12). 121411/1 - 121411/4. ISSN 1098-0121

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Abstract:	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 ACuO2 (A=Ca, Sr, Ba) grown on a nonpolar, perovskite SrTiO3 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 SrCuO2 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.
Item Type:	Article
Copyright:	©2012 American Physical Society
Faculty:	Science and Technology (TNW)
Research Group:	Computational Materials Science (CMS) Inorganic Materials Science (IMS)
Link to this item:	http://purl.utwente.nl/publications/81867
Official URL:	http://dx.doi.org/10.1103/PhysRevB.85.121411
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