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 (10)

• Why Some Interfaces Cannot be Sharp
• High Mobility in LaAlO3/SrTiO3 Heterostructures: Origin, Dimensionality and Perspectives
• Avoiding the polarization catastrophe in LaAlO3 overlayers on SrTiO3(001) through a polar distortion
• Instability, Intermixing and Electronic Structure at the Epitaxial LaAlO3/SrTiO3(001) Heterojunction
• 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
• A First-Principles Study of the Electronic Reconstructions of LaAlO3/SrTiO3 Heterointerfaces and Their Variants
• Electron-Hole Liquids in Transition Metal Oxide Heterostructures
• Interface hole-doping in cuprate-titanate superlattices

Cited by in corpus (14)

• Defect engineering in oxide heterostructures by enhanced oxygen surface exchange
• Polarity induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces
• Optical properties and electronic correlations in La${}_3$Ni${}_2$O${}_7$ bilayer nickelates under high pressure
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• Doping evolution and polar surface reconstruction of the infinite-layer cuprate Sr${}_{1-x}$La${}_x$CuO${}_2$
• Dimensional Control of Octahedral Tilt in SrRuO3 via Infinite-layered Oxides
• Interface reconstruction in superconducting CaCuO2/SrTiO3 superlattices: A hard x-ray photoelectron spectroscopy study
• Atomic Visualization of Copper Oxide Structure in Infinite-Layer Cuprate SrCuO2
• Quenched Magnon excitations by oxygen sublattice reconstruction in (SrCuO${}_2$)${}_n$/(SrTiO${}_3$)${}_2$ superlattices
• Raman spectroscopy study of the interface structure in (CaCuO2)n/(SrTiO3)m 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