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Cite this dataset
Bousquet, E., Lelièvre-Berna, E., Qureshi, N., Soh, J., Spaldin, N. A., Urru, A., Verbeek, X. H., and Weber, S. F. linear magnetic coefficient in Cr2O3 JPCM2024. ColabFit, 2024. https://doi.org/10.60732/85b7fa44
Cite this dataset
Bousquet, E., Lelièvre-Berna, E., Qureshi, N., Soh, J., Spaldin, N. A., Urru, A., Verbeek, X. H., and Weber, S. F. linear magnetic coefficient in Cr2O3 JPCM2024. ColabFit, 2024. https://doi.org/10.60732/85b7fa44This dataset has been curated and formatted for the ColabFit Exchange
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Dataset Name
linear magnetic coefficient in Cr2O3 JPCM2024
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.
Dataset authors
Eric Bousquet, Eddy Lelièvre-Berna, Navid Qureshi, Jian-Rui Soh, Nicola Ann Spaldin, Andrea Urru, Xanthe Henderike Verbeek, Sophie Francis Weber
Publication
http://doi.org/10.1088/1361-648X/ad1a59
Original data link
https://doi.org/10.24435/materialscloud:ek-fp
License
CC-BY-4.0
Number of unique molecular configurations
165
Number of atoms
1650
Elements included
Cr, O
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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