On the sign of the linear magnetoelectric coefficient in Cr₂O₃
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{
"revision": 5,
"id": "1970",
"created": "2023-11-12T14:26:45.799789+00:00",
"metadata": {
"doi": "10.24435/materialscloud:ek-fp",
"status": "published",
"title": "On the sign of the linear magnetoelectric coefficient in Cr\u2082O\u2083",
"mcid": "2023.171",
"license_addendum": null,
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"owner": 1150,
"_oai": {
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},
"keywords": [
"DFT",
"Magnetoelectric",
"Cr2O3",
"Horizon Europe"
],
"conceptrecid": "1969",
"is_last": true,
"references": [
{
"type": "Preprint",
"doi": "10.48550/arXiv.2309.02095",
"url": "arXiv:2309.02095v3",
"comment": "Preprint in which the data is described and plotted",
"citation": "E. Bousquet, E. Leli\u00e8vre-Berna, N. Qureshi, J.-R. Soh, N. A. Spaldin, A. Urru, X. H. Verbeek and S. F. Weber, ArXiv 2309.02095 (2023)"
},
{
"type": "Journal reference",
"doi": "10.1088/1361-648X/ad1a59",
"url": "https://iopscience.iop.org/article/10.1088/1361-648X/ad1a59",
"comment": "Paper in which the data is described and plotted",
"citation": "E. Bousquet, E. Leli\u00e8vre-Berna, N. Qureshi, J.-R. Soh, N. A. Spaldin, A. Urru, X. H. Verbeek and S. F. Weber J. Phys.: Condens. Matter 36, 155701 (2024)"
}
],
"publication_date": "Nov 13, 2023, 09:52:00",
"license": "Creative Commons Attribution 4.0 International",
"id": "1970",
"description": "We establish the sign of the linear magnetoelectric (ME) coefficient, \u03b1, in chromia, Cr\u2082O\u2083. Cr\u2082O\u2083 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 Cr\u2082O\u2083 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, \u03b1\u22a5, 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, \u03b1\u2225, at room temperature. Since \u03b1\u22a5 at 0 K and \u03b1\u2225 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.",
"version": 1,
"contributors": [
{
"affiliations": [
"University of Li\u00e8ge, Quartier Agora, All\u00e9e du six Ao\u00fbt 19, 4000 Li\u00e8ge 1, Belgium"
],
"familyname": "Bousquet",
"givennames": "Eric"
},
{
"affiliations": [
"Institut Laue Langevin, 71 Avenue des Martyrs, CS 20156, 38042 Grenoble, France"
],
"familyname": "Leli\u00e8vre-Berna",
"givennames": "Eddy"
},
{
"affiliations": [
"Institut Laue Langevin, 71 Avenue des Martyrs, CS 20156, 38042 Grenoble, France"
],
"familyname": "Qureshi",
"givennames": "Navid"
},
{
"affiliations": [
"Laboratory for Quantum Magnetism, Institute of Physics, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"familyname": "Soh",
"givennames": "Jian-Rui"
},
{
"email": "nspaldin@ethz.ch",
"affiliations": [
"Materials Department, ETH Z\u00fcrich, CH-8093 Z\u00fcrich, Z\u00fcrich, Switzerland"
],
"familyname": "Spaldin",
"givennames": "Nicola Ann"
},
{
"email": "andrea.urru@mat.ethz.ch",
"affiliations": [
"Materials Department, ETH Z\u00fcrich, CH-8093 Z\u00fcrich, Z\u00fcrich, Switzerland",
"International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste, Italy"
],
"familyname": "Urru",
"givennames": "Andrea"
},
{
"email": "xverbeek@ethz.ch",
"affiliations": [
"Materials Department, ETH Z\u00fcrich, CH-8093 Z\u00fcrich, Z\u00fcrich, Switzerland"
],
"familyname": "Verbeek",
"givennames": "Xanthe Henderike"
},
{
"email": "sophie.weber@mat.ethz.ch",
"affiliations": [
"Materials Department, ETH Z\u00fcrich, CH-8093 Z\u00fcrich, Z\u00fcrich, Switzerland"
],
"familyname": "Weber",
"givennames": "Sophie Francis"
}
],
"edited_by": 1150
},
"updated": "2024-03-13T15:59:05.248877+00:00"
}