La interstitial defect-induced insulator-metal transition in oxide heterostructures LaAlO3/SrTiO3

TL;DR

This study uses first-principles calculations to reveal how surface La interstitials induce an insulator-metal transition in LaAlO3/SrTiO3 (110) heterostructures, offering a more stable and experimentally feasible method than oxygen vacancies.

Contribution

It introduces surface La interstitials as a new mechanism for controlling the insulator-metal transition in LaAlO3/SrTiO3 (110) heterostructures, expanding understanding of interface physics.

Findings

Surface La interstitials promote insulator-metal transition.

La interstitials induce spin-splitting states with Ti d-character.

Distortion at LaAlO3 side partially compensates polarization divergence.

Abstract

Perovskite oxide interfaces have attracted tremendous research interest for their fundamental physics and promising all-oxide electronics applications. Here, based on first-principles calculations, we propose a novel surface La interstitial promoted interface insulator-metal transition in LaAlO3/SrTiO3 (110). Compared with surface oxygen vacancies, which play a determining role on the insulator-metal transition of LaAlO3/SrTiO3 (001) interfaces, we find that surface La interstitials can be more experimentally realistic and accessible for manipulation and more stable in ambient atmospheric environment. Interestingly, these surface La interstitials also induce significant spin-splitting states with Ti dyz/dxz character at conducting LaAlO3/SrTiO3 (110) interface. On the other hand, for insulating LaAlO3/SrTiO3 (110) (<4 unit cells LaAlO3 thickness), a distortion between La (Al) and O atoms is found at the LaAlO3 side, partially compensating the polarization divergence. Our results reveal the origin of metal-insulator transition in LaAlO3/SrTiO3 (110) heterostructures, and also shed light on the manipulation of the superior properties of LaAlO3/SrTiO3 (110) for new possibilities of electronic and magnetic applications.