Dissemin is shutting down on January 1st, 2025

Published in

IOP Publishing, Journal of Physics: Condensed Matter, 9(36), p. 095701, 2023

DOI: 10.1088/1361-648x/ad0d27

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First-principles investigation of the magnetoelectric properties of Ba<sub>7</sub>Mn<sub>4</sub>O<sub>15</sub>

Journal article published in 2023 by Urmimala Dey ORCID, Mark S. Senn, Nicholas C. Bristowe ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Abstract Type-II multiferroics, in which the magnetic order breaks inversion symmetry, are appealing for both fundamental and applied research due their intrinsic coupling between magnetic and electrical orders. Using first-principles calculations we study the ground state magnetic behaviour of Ba7Mn4O15 which has been classified as a type-II multiferroic in recent experiments. Our constrained moment calculations with the proposed experimental magnetic structure shows the spontaneous emergence of a polar mode giving rise to an electrical polarisation comparable to other known type-II multiferroics. When the constraints on the magnetic moments are removed, the spins self-consistently relax into a canted antiferromagnetic ground state configuration where two magnetic modes transforming as distinct irreducible representations coexist. While the dominant magnetic mode matches well with the previous experimental observations, the second mode is found to possess a different character resulting in a non-polar ground state. Interestingly, the non-polar magnetic ground state exhibits a significantly strong linear magnetoelectric (ME) coupling comparable to the well-known multiferroic BiFeO3, suggesting strategies to design new linear MEs.