Strain-engineered A-type antiferromagnetic order in YTiO$_3$: a first-principles calculation

TL;DR

This study uses first-principles calculations to show that epitaxial strain can induce a transition from ferromagnetic to A-type antiferromagnetic order in YTiO$_3$ films, a phase not present in bulk materials.

Contribution

The paper demonstrates that epitaxial strain can stabilize A-type antiferromagnetic order in YTiO$_3$ films, revealing a new way to control magnetic phases in this material.

Findings

Compressive strain induces A-type antiferromagnetic order in YTiO$_3$ films.

The phase transition is robust with an energy gain of about 7.64 meV per formula unit.

A-type antiferromagnetic order does not occur in bulk RTiO$_3$ materials.

Abstract

The epitaxial strain effects on the magnetic ground state of YTiO$_3$ films grown on LaAlO$_3$ substrates have been studied using the first-principles density-functional theory. With the in-plane compressive strain induced by LaAlO$_3$ (001) substrate, A-type antiferromagnetic order emerges against the original ferromagnetic order. This phase transition from ferromagnet to A-type antiferromagnet in YTiO$_3$ film is robust since the energy gain is about 7.64 meV per formula unit despite the Hubbard interaction and modest lattice changes, even though the A-type antiferromagnetic order does not exist in any $R$TiO$_3$ bulks.