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Hidden orders and (anti-)magnetoelectric effects in Cr₂O₃ and α-Fe₂O₃

Xanthe Henderike Verbeek1*, Andrea Urru1*, Nicola Ann Spaldin1*

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


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.

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238.1 MiB tar.gz archive with all data needed to run the DFT calculations and generate the results discussed in the paper
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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

Preprint (Preprint to the paper where the data and plots are discussed)
Journal reference (Paper where the data is discussed)
X. H. Verbeek, A. Urru, and N. A. Spaldin, Phys. Rev. Res. 5, p. L042018 (2023) doi:10.1103/PhysRevResearch.5.L042018.


ERC H2020 Multipoles Magnetoelectricity

Version history:

2023.152 (version v1) [This version] Oct 05, 2023 DOI10.24435/materialscloud:x7-6w