Xanthe Henderike Verbeek^1*, Andrea Urru^1*, Nicola Ann Spaldin^1*

1 Materials Department, ETH Zürich, CH-8093 Zürich, Zürich, Switzerland

* Corresponding authors emails: xverbeek@ethz.ch, andrea.urru@mat.ethz.ch, nspaldin@ethz.ch

DOI10.24435/materialscloud:x7-6w [version v1]

Publication date: Oct 05, 2023

How to cite this record

Xanthe Henderike Verbeek, Andrea Urru, Nicola Ann Spaldin, Hidden orders and (anti-)magnetoelectric effects in Cr₂O₃ and α-Fe₂O₃, Materials Cloud Archive 2023.152 (2023), https://doi.org/10.24435/materialscloud:x7-6w

Description

We present ab initio calculations of hidden magnetoelectric multipolar order in Cr₂O₃ and its iron-based analogue, α-Fe₂O₃. We show the presence of hidden antiferroically-ordered magnetoelectric multipoles in both the prototypical magnetoelectric material Cr₂O₃, and centrosymmetric α-Fe₂O₃, which has the same crystal structure as Cr₂O₃, but a different magnetic dipolar ordering. In turn, we predict anti-magnetoelectric effects, in which local magnetic dipole moments are induced in opposite directions under the application of an external electric field, to create an additional antiferromagnetic ordering. We confirm the predicted induced moments using first-principles calculations. Our results demonstrate the existence of hidden magnetoelectric multipoles leading to local linear magnetoelectric responses even in centrosymmetric materials, where a net bulk linear magnetoelectric effect is forbidden by symmetry. This archive contains input files and some output files necessary for creating all the data discussed in our paper with the title: Hidden orders and (anti-)Magnetoelectric Effects in Cr₂O₃ and α-Fe₂O₃.

Materials Cloud sections using this data

Files

File name	Size	Description
DFT_calculations.tar.gz MD5md5:6f505360f021e205b34c006fb42262f3	238.1 MiB	tar.gz archive with all data needed to run the DFT calculations and generate the results discussed in the paper
README.txt MD5md5:e6112998606f3b14b528ba4ccc486c9f	7.0 KiB	text file containing a description of the tar.gz archive

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 H2020 Multipoles Magnetoelectricity