A First-Principles Study of the Electronic Reconstructions of LaAlO3/SrTiO3 Heterointerfaces and Their Variants

Abstract

We present a first-principles study of the electronic structures and properties of ideal (atomically sharp) LaAlO3/SrTiO3 (001) heterointerfaces and their variants such as a new class of quantum well systems. We demonstrate the insulating-to-metallic transition as a function of the LaAlO3 film thickness in these systems. After the phase transition, we find that conduction electrons are bound to the n-type interface while holes diffuse away from the p-type interface, and we explain this asymmetry in terms of a large hopping matrix element that is unique to the n-type interface. We build a tight-binding model based on these hopping matrix elements to illustrate how the conduction electron gas is bound to the n-type interface. Based on the `polar catastrophe' mechanism, we propose a new class of quantum wells at which we can manually control the spatial extent of the conduction electron gas. In addition, we develop a continuous model to unify the LaAlO3/SrTiO3 interfaces and quantum wells and predict the thickness dependence of sheet carrier densities of these systems. Finally, we study the external field effect on both LaAlO3/SrTiO3 interfaces and quantum well systems. Our systematic study of the electronic reconstruction of LaAlO3/SrTiO3 interfaces may serve as a guide to engineering transition metal oxide heterointerfaces.

arXiv comment50 pages, 18 figures and 4 tables

References in corpus (17)

• Magnetic effects at the interface between nonmagnetic oxides
• Why Some Interfaces Cannot be Sharp
• Electric Field Control of the LaAlO${}_3$/SrTiO${}_3$ Interface Ground State
• The role of oxygen vacancies in SrTiO3 at the LaAlO3/SrTiO3 interface
• High Mobility in LaAlO3/SrTiO3 Heterostructures: Origin, Dimensionality and Perspectives
• Origin of charge density at LaAlO3-on-SrTiO3 hetero-interfaces; possibility of intrinsic doping
• A First-Principles Approach to Insulators in Finite Electric Fields
• Mapping the Spatial Distribution of Charge Carriers in LaAlO3/SrTiO3 Heterostructures
• Avoiding the polarization catastrophe in LaAlO3 overlayers on SrTiO3(001) through a polar distortion
• Orbital reconstruction and two-dimensional electron gas at the LaAlO3/SrTiO3 interface
• Profiling the interface electron gas of LaAlO3/SrTiO3 heterostructures by hard X-ray photoelectron spectroscopy
• Tunability of the dielectric response of epitaxially strained SrTiO3 from first principles
• Parallel electron-hole bilayer conductivity from electronic interface reconstruction
• Thickness dependence of the mobility at the LaAlO_3 / SrTiO_3 interface
• Multiple conducting carriers generated in LaAlO3/SrTiO3 heterostructures
• Electronic structure induced reconstruction and magnetic ordering at the LaAlO${}_3|$SrTiO${}_3$ interface
• Fundamental asymmetry in interfacial electronic reconstruction between insulating oxides

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• Design of $n$- and $p$-type oxide thermoelectrics in LaNiO${}_3$/SrTiO${}_3(001)$ superlattices exploiting interface polarity
• Prediction of thickness limits of ideal polar ultrathin films
• Charge density distribution and optical response of the LaAlO3/SrTiO3 interface
• Highly spin-polarized conducting state at the interface between non-magnetic band insulators: LaAlO3/FeS2 (001)
• Microscopic understanding of the orbital splitting and its tuning at oxide interfaces
• Electronic Structure of Oxide Interfaces: A Comparative Analysis of GdTiO${}_3$/SrTiO${}_3$ and LaAlO${}_3$/SrTiO${}_3$ Interfaces
• Ferroelectricity driven magnetism at domain walls in LaAlO${}_3$/PbTiO${}_3$ superlattices
• All 3d electron-hole bilayers in CrN/MgO(111) multilayers
• Anomalous conductivity, Hall factor, magnetoresistance, and thermopower of accumulation layer in ${\text{SrTiO}}_3$
• Nitride Multilayers as a Platform for Parallel Two-Dimensional Electron-Hole Gases: MgO/ScN(111)
• Understanding the role of exchange and correlations in complex oxides under strain and oxide heterostructures
• Large electropositive cations as surfactants for the growth of polar epitaxial films