Eric Bousquet¹, Eddy Lelièvre-Berna², Navid Qureshi², Jian-Rui Soh³, Nicola Ann Spaldin^4*, Andrea Urru^4,5*, Xanthe Henderike Verbeek^4*, Sophie Francis Weber^4*

1 University of Liège, Quartier Agora, Allée du six Août 19, 4000 Liège 1, Belgium

2 Institut Laue Langevin, 71 Avenue des Martyrs, CS 20156, 38042 Grenoble, France

3 Laboratory for Quantum Magnetism, Institute of Physics, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

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

5 International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste, Italy

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

DOI10.24435/materialscloud:ek-fp [version v1]

Publication date: Nov 13, 2023

How to cite this record

Eric Bousquet, Eddy Lelièvre-Berna, Navid Qureshi, Jian-Rui Soh, Nicola Ann Spaldin, Andrea Urru, Xanthe Henderike Verbeek, Sophie Francis Weber, On the sign of the linear magnetoelectric coefficient in Cr₂O₃, Materials Cloud Archive 2023.171 (2023), doi: 10.24435/materialscloud:ek-fp.

Description

We establish the sign of the linear magnetoelectric (ME) coefficient, α, in chromia, Cr₂O₃. Cr₂O₃ is the prototypical linear ME material, in which an electric (magnetic) field induces a linearly proportional magnetization (polarization), and a single magnetic domain can be selected by annealing in combined magnetic (H) and electric (E) fields. Opposite antiferromagnetic domains have opposite ME responses, and which antiferromagnetic domain corresponds to which sign of response has previously been unclear. We use density functional theory (DFT) to calculate the magnetic response of a single antiferromagnetic domain of Cr₂O₃ to an applied in-plane electric field at 0 K. We find that the domain with nearest neighbor magnetic moments oriented away from (towards) each other has a negative (positive) in-plane ME coefficient, α⊥, at 0 K. We show that this sign is consistent with all other DFT calculations in the literature that specified the domain orientation, independent of the choice of DFT code or functional, the method used to apply the field, and whether the direct (magnetic field) or inverse (electric field) ME response was calculated. Next, we reanalyze our previously published spherical neutron polarimetry data to determine the antiferromagnetic domain produced by annealing in combined E and H fields oriented along the crystallographic symmetry axis at room temperature. We find that the antiferromagnetic domain with nearest-neighbor magnetic moments oriented away from (towards) each other is produced by annealing in (anti-)parallel E and H fields, corresponding to a positive (negative) axial ME coefficient, α∥, at room temperature. Since α⊥ at 0 K and α∥ at room temperature are known to be of opposite sign, our computational and experimental results are consistent. This dataset contains the input data to reproduce the calculation of the magnetoelectric effect as plotted in Fig. 3 of the manuscript, for Elk, Vasp, and Quantum Espresso.

Materials Cloud sections using this data

Files

File name	Size	Description
DFT_calculations.tar.gz MD5md5:dd3a0fa4aa1e7b990d9fad58f5f02ca8	203.7 MiB	Tar.gz archive containing the input files
README.txt MD5md5:9c6dfac9cdfd791755a6bd86dc4d28af	10.1 KiB	text file giving a detailed description of the content of the tar.gz archive, including the folder structure, different types of input files and code versions.

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External references

Keywords

DFT Magnetoelectric Cr2O3 Horizon Europe