Surface Effects on Oxide Heterostructures

TL;DR

This study uses first-principles calculations to show how surface effects influence electronic properties at oxide heterostructure interfaces, revealing a tunable mechanism for interface conduction states based on surface-layer thickness.

Contribution

It demonstrates that surface effects can systematically tune interface electronic properties in oxide heterostructures through first-principles calculations.

Findings

Interface conduction states shift with LaAlO3 surface layer thickness

Electronic properties can be tuned by altering surface-interface distance

Surface effects are likely general across oxide heterostructures

Abstract

We report on surface effects on the electronic properties of interfaces in epitaxial LaAlO$_3$/SrTiO$_3$ heterostructures. Our results are based on first-principles electronic structure calculations for well-relaxed multilayer configurations, terminated by an ultrathin LaAlO$_3$ surface layer. On varying the thickness of this layer, we find that the interface conduction states are subject to almost rigid band shifts due to a modified Fermi energy. Confirming experimental data, the electronic properties of heterointerfaces therefore can be tuned systematically by alterating the surface-interface distance. We expect that this mechanism is very general and applies to most oxide heterostructures.