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Data for Anomalous magnetic exchange in a dimerized quantum magnet composed of unlike spin species

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Curley, Samuel P. M., Huddart, B. M., Kamenskyi, D., Coak, Matthew John, Williams, Robert C., Ghannadzadeh, S., Schneider, A., Okubo, S., Sakurai, T., Ohta, H., Tidey, J. P., Graf, D., Clark, S. J., Blundell, S. J., Pratt, F. L., Telling, M. T. F., Lancaster, T., Manson, J. L. and Goddard, Paul (2022) Data for Anomalous magnetic exchange in a dimerized quantum magnet composed of unlike spin species. [Dataset]

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Abstract

We present here a study of the magnetic properties of the antiferromagnetic dimer material CuVOF4(H2O)6 H2O, in which the dimer unit is composed of two different S = 1/2 species, Cu(II) and V(IV). An applied magnetic field of μ0Hc1 = 13.1(1)T is found to close the singlet-triplet energy gap, the magnitude of which is governed by the antiferromagnetic intradimer, J0 ≈ 21 K, and interdimer, J′ ≈ 1 K, exchange energies, determined from magnetometry and electron-spin resonance measurements. The results of density functional theory (DFT) calculations are consistent with the experimental results. The DFT calculations predict antiferromagnetic coupling along all nearest-neighbor bonds, with the magnetic ground state comprising spins of different species aligning antiparallel to one another, while spins of the same species are aligned parallel. The magnetism in this system cannot be accurately described by the overlap between localized V orbitals and magnetic Cu orbitals lying in the Jahn-Teller (JT) plane, with a tight-binding model based on such a set of orbitals incorrectly predicting that interdimer exchange should be dominant. DFT calculations indicate significant spin density on the bridging oxide, suggesting instead an unusual mechanism in which intradimer exchange is mediated through the O atom on the Cu(II) JT axis

Item Type: Dataset
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
T Technology > TK Electrical engineering. Electronics Nuclear engineering
Divisions: Faculty of Science > Physics
Library of Congress Subject Headings (LCSH): Antiferromagnetism, Magnetic materials -- Magnetic properties, Dimerization, Dimers, Density functionals, Quantum theory, Nuclear spin, Spectrum analysis
Publisher: Physics, University of Warwick
Official Date: 6 January 2022
Dates:
DateEvent
23 November 2021Created
29 November 2021Available
6 January 2022Published
Status: Not Peer Reviewed
Publication Status: Published
Media of Output: .dat
Access rights to Published version: Open Access
Copyright Holders: University of Warwick
Description:

Data for the muon-spin spectroscopy measurements and density-functional theory calculations can be found in the directories 'musr' and 'DFT', respectively, along with associated readme files.

RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
681260H2020 European Research Councilhttp://dx.doi.org/10.13039/100010663
EP/N032128/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/N024028/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
DMR-1703003National Science Foundationhttp://dx.doi.org/10.13039/501100008982
DMR-1644779National Science Foundationhttp://dx.doi.org/10.13039/501100008982
German Academic Exchange Service (DAAD)Bundesministerium für Bildung, Wissenschaft, Forschung und Technologiehttp://dx.doi.org/10.13039/501100010571
19K21852[JSPS] Japan Society for the Promotion of Sciencehttp://dx.doi.org/10.13039/501100001691
19K03746[JSPS] Japan Society for the Promotion of Sciencehttp://dx.doi.org/10.13039/501100001691
UNSPECIFIEDFlorida Department of Statehttp://dx.doi.org/10.13039/100015013
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Contributors:
ContributionNameContributor ID
DepositorGoddard, P. A.55678

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