Publication date: Jan 17, 2023
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.
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File name | Size | Description |
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materials_cloud_K1hRMO.zip
MD5md5:4d090818d6e1fdd8aeb489863129ba75
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2.3 MiB | The folder contains VASP input files and bash scripts to run all the DFT calculations in the paper. 'readme.txt' files in each main directory explain how to use the scripts. |
2023.11 (version v1) [This version] | Jan 17, 2023 | DOI10.24435/materialscloud:qf-c9 |