Polarity-induced oxygen vacancies at LaAlO3|SrTiO3 interfaces

Abstract

Using first-principles density functional theory calculations, we find a strong position and thickness dependence of the formation energy of oxygen vacancies in LaAlO3|SrTiO3 (LAO|STO) multilayers and interpret this with an analytical capacitor model. Oxygen vacancies are preferentially formed at p-type SrO|AlO2 rather than at n-type LaO|TiO2 interfaces; the excess electrons introduced by the oxygen vacancies reduce their energy by moving to the n-type interface. This asymmetric behavior makes an important contribution to the conducting (insulating) nature of n-type (p-type) interfaces while providing a natural explanation for the failure to detect evidence for the polar catastrophe in the form of core level shifts.

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• Prediction of thickness limits of ideal polar ultrathin films
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• High-Mobility Two-Dimensional Electron Gases at Oxide Interfaces: Origins and Opportunities
• Microscopic understanding of the orbital splitting and its tuning at oxide interfaces
• Termination control of electronic phases in oxide thin films and interfaces: LaAlO3/SrTiO3(001)
• Multi-band theory of superconductivity at the LaAlO${}_3$/SrTiO${}_3$ interface
• Oxygen vacancies and hydrogen doping in LaAlO3/SrTiO3 heterostructures: electronic properties and impact on surface and interface reconstruction
• Oxygen vacancy formation energies in PbTiO${}_3$/SrTiO${}_3$ superlattice
• Observation of transient superconductivity at the LaAlO${}_3$/SrTiO${}_3$ interface
• Two-dimensional electron systems in perovskite oxide heterostructures: Role of the polarity-induced substitutional defects
• Anomalous transport near the Lifshitz transition at the LaAlO${}_3$/SrTiO${}_3$ interface
• Temperature-Dependent Band Structure of SrTiO${}_3$ Interfaces
• Visualizing quantum phenomena at complex oxide interfaces: an atomic view from scanning transmission electron microscopy
• La interstitial defect-induced insulator-metal transition in oxide heterostructures LaAlO3/SrTiO3
• Hard X-ray photoemission spectroscopy of LaVO${}_3$/SrTiO${}_3$: Band alignment and electronic reconstruction
• Study and characterization of SrTiO3 surface
• Two-Dimensional Charge Localization at the Perovskite Oxide Interface
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• Polarization discontinuity driven two dimensional electron gas at A${}_2$Mo${}_3$O${}_8$/B${}_2$Mo${}_3$O${}_8$ (A, B : Zn,Mg,Cd) interfaces
• Large electropositive cations as surfactants for the growth of polar epitaxial films