Influence of the triangular Mn-O breathing mode on magnetic ordering in multiferroic hexagonal manganites
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Date
2022-09
Publication Type
Journal Article
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Abstract
We use a combination of symmetry analysis, phenomenological modeling, and first-principles density functional theory to explore the interplay between the magnetic ground state and the detailed atomic structure in the hexagonal rare-earth manganites. We find that the magnetic ordering is sensitive to a breathing mode distortion of the Mn and O ions in the ab plane, which is described by the K1 mode of the high-symmetry structure. Our density functional calculations of the magnetic interactions indicate that this mode particularly affects the single-ion anisotropy and the interplanar symmetric exchanges. By extracting the parameters of a magnetic model Hamiltonian from our first-principles results, we develop a phase diagram to describe the magnetic structure as a function of the anisotropy and exchange interactions. This in turn allows us to explain the dependence of the magnetic ground state on the identity of the rare-earth ion and on the K1 mode.
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published
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Volume
4 (3)
Pages / Article No.
33204
Publisher
American Physical Society
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Subject
Electronic structure of atoms & molecules; Exchange interaction; Ferroelectricity; Frustrated magnetism; Magnetic interactions; Magnetic order; Magnetism; Spin-orbit coupling; Manganites; Multiferroics
Organisational unit
03903 - Spaldin, Nicola A. / Spaldin, Nicola A.
Notes
Funding
810451 - Hidden, entangled and resonating orders/HERO (EC)