<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Tosic, Tara Niamh</dc:creator> <dc:creator>Meier, Quintin Noël</dc:creator> <dc:creator>Spaldin, Nicola Ann</dc:creator> <dc:date>2023-01-17</dc:date> <dc:description>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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2023.11</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:qf-c9</dc:identifier> <dc:identifier>mcid:2023.11</dc:identifier> <dc:identifier>oai:materialscloud.org:1616</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>ERC</dc:subject> <dc:subject>MARVEL</dc:subject> <dc:subject>DFT+U</dc:subject> <dc:subject>h-RMnO3</dc:subject> <dc:subject>ab initio</dc:subject> <dc:title>Influence of the triangular Mn-O breathing mode on magnetic ordering in multiferroic hexagonal manganites</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>