Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3 from first principles

Pilo, J; Pruneda, JM; Bristowe, NC

doi:10.1088/2516-1075/abe6af

Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3 from first principles

Pilo, J; Pruneda, JM; Bristowe, NC

Authors

J Pilo

JM Pruneda

Dr Nicholas Bristowe nicholas.bristowe@durham.ac.uk
Associate Professor

Abstract

ABO$_3$ perovskites host a huge range of symmetry lowering structural distortions, each of which can tune, or even switch on or off, different functional properties due to the strong coupling between the lattice and spin and charge degrees of freedom in these materials. The sheer number of different meta-stable structures present in perovskites creates a challenge for materials design via theory and simulation. Here, we tackle this issue using a first principles structure searching method on a prototypical half-metallic perovskite, La$_{0.7}$Sr$_{0.3}$MnO$_3$, to predict how epitaxial strain can engineer structural and magnetic properties. We reveal a rich structural phase diagram through strain engineering in which the octahedral tilt pattern, and hence the crystal symmetry, is altered from the bulk. We show how the low-symmetry of the various phases in turn induces new structural modes, an increase in the magnetic anisotropy energy, and weak AFM spin-canting.

Citation

Pilo, J., Pruneda, J., & Bristowe, N. (2021). Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3 from first principles. Electronic Structure, 3(2), Article 024001. https://doi.org/10.1088/2516-1075/abe6af

Journal Article Type	Article
Acceptance Date	Feb 16, 2021
Online Publication Date	May 10, 2021
Publication Date	2021-06
Deposit Date	Feb 16, 2021
Publicly Available Date	Jun 23, 2021
Journal	Electronic Structure
Publisher	IOP Publishing
Peer Reviewed	Peer Reviewed
Volume	3
Issue	2
Article Number	024001
DOI	https://doi.org/10.1088/2516-1075/abe6af

Files

Published Journal Article (2.6 Mb)
PDF

Publisher Licence URL
http://creativecommons.org/licenses/by/4.0/

Copyright Statement
Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.