Antisite defects at oxide interfaces

TL;DR

This study uses ab initio calculations to analyze the formation energies of antisite defects at oxide interfaces, revealing how charge transfer, Jahn-Teller distortions, and ferromagnetism influence defect formation and interface stability.

Contribution

It provides a computational framework to predict antisite defect formation and identifies physical factors that promote or inhibit these defects at oxide interfaces.

Findings

Antisite defects are favored with significant charge transfer.

Jahn-Teller distortions suppress antisite defect formation.

Ferromagnetism helps stabilize sharp interfaces.

Abstract

We use \textit{ab initio} calculations to estimate formation energies of cation (transition metal) antisite defects at oxide interfaces and to understand the basic physical effects that drive or suppress the formation of these defects. Antisite defects are found to be favored in systems with substantial charge transfer across the interface, while Jahn-Teller distortions and itinerant ferromagnetism can prevent antisite defects and help stabilize atomically sharp interfaces. Our results enable identification of classes of systems that may be more and less susceptible to the formation of antisite defects and motivate experimental studies and further theoretical calculations to elucidate the local structure and stability of oxide interface systems.