Tara Niamh Tosic^1*, Quintin Noël Meier², Nicola Ann Spaldin¹

1 Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zurich, Switzerland

2 Université Grenoble Alpes, CEA, LITEN, 17 rue des Martyrs, 38054 Grenoble, France

* Corresponding authors emails: tara.tosic@mat.ethz.ch

DOI10.24435/materialscloud:qf-c9 [version v1]

Publication date: Jan 17, 2023

How to cite this record

Tara Niamh Tosic, Quintin Noël Meier, Nicola Ann Spaldin, Influence of the triangular Mn-O breathing mode on magnetic ordering in multiferroic hexagonal manganites, Materials Cloud Archive 2023.11 (2023), https://doi.org/10.24435/materialscloud:qf-c9

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.

Materials Cloud sections using this data

Files

File name	Size	Description
materials_cloud_K1hRMO.zip MD5md5:4d090818d6e1fdd8aeb489863129ba75	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.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

ERC MARVEL DFT+U h-RMnO3 ab initio