Prediction of thickness limits of ideal polar ultrathin films

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.

References in corpus (7)

• High Mobility in LaAlO3/SrTiO3 Heterostructures: Origin, Dimensionality and Perspectives
• Avoiding the polarization catastrophe in LaAlO3 overlayers on SrTiO3(001) through a polar distortion
• Polarity-induced oxygen vacancies at LaAlO3|SrTiO3 interfaces
• Electronic structure induced reconstruction and magnetic ordering at the LaAlO${}_3|$SrTiO${}_3$ interface
• Oxide superlattices with alternating p and n interfaces
• Electron-Hole Liquids in Transition Metal Oxide Heterostructures
• Interface hole-doping in cuprate-titanate superlattices

Cited by in corpus (9)

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• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• Dimensional Control of Octahedral Tilt in SrRuO3 via Infinite-layered Oxides
• Quenched Magnon excitations by oxygen sublattice reconstruction in (SrCuO${}_2$)${}_n$/(SrTiO${}_3$)${}_2$ superlattices
• Nature of the magnetic coupling in infinite-layer nickelates versus cuprates
• Thermodynamic Favorability of the 1T Phase over the 1H Phase in Group III Metal Monochalcogenide Zigzag Nanoribbons
• Active learning and element embedding approach in neural networks for infinite-layer versus perovskite oxides
• An emergent quasi-2D metallic state derived from the Mott insulator framework