2026-07-05T22:50:29Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1616 2023-01-17T13:20:22Z community-mcarchive openaire_data

Tosic, Tara Niamh Tosic, Tara Niamh Meier, Quintin Noël Spaldin, Nicola Ann 2023-01-17 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. The attached files contain VASP input files and bash scripts for running all the DFT calculations in the manuscript. text/markdown application/zip https://doi.org/10.24435/materialscloud:qf-c9 oai:materialscloud.org:1616 mcid:2023.11 eng Materials Cloud https://doi.org/10.1103/PhysRevResearch.4.033204 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:gj-s9 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode ERC MARVEL DFT+U h-RMnO3 ab initio Influence of the triangular Mn-O breathing mode on magnetic ordering in multiferroic hexagonal manganites info:eu-repo/semantics/other