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First-principles investigation of the magnetoelectric properties of Ba7Mn4O15

Dey, Urmimala; Senn, Mark S; Bristowe, Nicholas

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Mark S Senn


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 coupling comparable to the well-known multiferroic BiFeO3, suggesting strategies to design new linear magnetoelectrics.


Dey, U., Senn, M. S., & Bristowe, N. (in press). First-principles investigation of the magnetoelectric properties of Ba7Mn4O15. Journal of Physics: Condensed Matter,

Journal Article Type Article
Acceptance Date Oct 20, 2023
Online Publication Date Nov 16, 2023
Deposit Date Nov 20, 2023
Publicly Available Date Nov 20, 2023
Journal Journal of Physics: Condensed Matter
Print ISSN 0953-8984
Electronic ISSN 1361-648X
Publisher IOP Publishing
Peer Reviewed Peer Reviewed
Public URL


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