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

Pilo, J; Pruneda, JM; Bristowe, NC

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


Authors

J Pilo

JM Pruneda



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
Electronic ISSN 2516-1075
Publisher IOP Publishing
Peer Reviewed Peer Reviewed
Volume 3
Issue 2
Article Number 024001
DOI https://doi.org/10.1088/2516-1075/abe6af
Public URL https://durham-repository.worktribe.com/output/1246486

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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.






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