Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3 from first principles
Pilo, Jorge (Institut Català de Nanociència i Nanotecnologia)
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia)
Bristowe, Nicholas (Durham University. Centre for Materials Physics)

Date:	2021
Abstract:	ABO3 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, 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, La0. 7Sr0. 3MnO3, 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 antiferromagnetic spin-canting.
Grants:	European Commission 824143 European Commission 730897 Agencia Estatal de Investigación PGC2018-096955-B-C43 Ministerio de Economía y Competitividad SEV-2017-0706 Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506
Note:	Altres ajuts: J. Pilo acknowledges the scholarship granted for a postdoctoral stay at ICN2 by CONACYT.
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Subject:	Strain engineering ; Magnetic anisotropy ; Perovskites ; Manganites ; Symmetry breaking
Published in:	Electronic Structure, Vol. 3, issue 2 (June 2021) , art. 24001, ISSN 2516-1075

DOI: 10.1088/2516-1075/abe6af

12 p, 2.5 MB

The record appears in these collections:
Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles