First-Principles Study of the Ferroelectric Properties of SrTaO$_2$N/SrTiO$_3$ Interfaces

TL;DR

This study uses first-principles density-functional theory calculations to analyze the ferroelectric properties of SrTaO$_2$N/SrTiO$_3$ heterostructures, revealing polarization behavior influenced by interface composition and strain.

Contribution

It provides a detailed first-principles analysis of how interface termination and strain affect ferroelectric polarization in SrTaO$_2$N/SrTiO$_3$ heterostructures, a novel insight for material design.

Findings

Net polarization of approximately 0.54 C/m$^2$ was achieved.

Local polarization depends on interface atom type and strain.

Structural deformation influences the ferroelectric properties.

Abstract

First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different heterojunctions were analyzed in terms of the termination atoms at the interface plane, and periodic or non-periodic stacking in the perpendicular direction. The calculations show that the SrTaO$_2$N layer is compressed along the $ab$-plane, while the SrTiO$_3$ is elongated, thus favoring the formation of P4mm local environment on both sides of the interface, leading to net macroscopic polarization. The analysis of the local polarization as a function of the distance to the interface, for each individual unit cell was found to depend on the presence of a N or an O atom at the interface, and also on the asymmetric and not uniform $c$-axis deformation due to the induced strain in the $ab$-plane. The resulting total polarization in the periodic array was $ \approx 0.54$ C/m$^2$, which makes this type of arrangement suitable for microelectronic applications.