Domain walls in strontium titanate

TL;DR

This paper uses density functional theory to characterize twin-domain walls in strontium titanate, analyzing their structure, width, and the influence of octahedral rotation phases.

Contribution

It provides a detailed theoretical analysis of domain wall structures and their properties in SrTiO₃, including the determination of domain wall width and phase relationships.

Findings

Two types of domain walls characterized

Domain wall width estimated at approximately 3 nm

Domain wall type determined by octahedral rotation phase

Abstract

Density functional theory calculations of twin-domain walls in strontium titanate are presented. The two possible domain walls are characterized. The domain wall type is set by the relative phase of the octahedral rotations in the body-centered-tetragonal SrTiO$_3$ on either side of the domain wall. The width of the domain walls is estimated to be approximately 3 nm.