First-principles investigation of the magnetoelectric properties of Ba 7 Mn 4 O 15

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

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.

Citation

Dey, U., Senn, M. S., & Bristowe, N. (2024). First-principles investigation of the magnetoelectric properties of Ba 7 Mn 4 O 15. Journal of Physics: Condensed Matter, 36(9), Article 095701. https://doi.org/10.1088/1361-648x/ad0d27

• Journal Article Type: Article
• Acceptance Date: Nov 15, 2023
• Online Publication Date: Nov 23, 2023
• Publication Date: Mar 6, 2024
• 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
• Volume: 36
• Issue: 9
• Article Number: 095701
• DOI: https://doi.org/10.1088/1361-648x/ad0d27
• Keywords: linear magnetoelectric coupling, density functional theory, non-collinear magnetism, multiferroics, magnetoelectrics
• Public URL: https://durham-repository.worktribe.com/output/1944586