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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., Tidey, J. P., Graf, D., Clark, S. J., Blundell, S. J., Pratt, F. L., Telling, M. T. F., Lancaster, T., Manson, J. L., Goddard, Paul and Ohta, H. (2021) Anomalous magnetic exchange in a dimerized quantum-magnet composed of unlike spin species. Physical Review B, 104 (21). 214435 . doi:10.1103/PhysRevB.104.214435

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Official URL: https://doi.org/10.1103/PhysRevB.104.214435

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Abstract

We present here a study of the magnetic properties of the antiferromagnetic dimer material CuVOF 4(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: Journal Article
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
Journal or Publication Title: Physical Review B
Publisher: American Physical Society
ISSN: 2469-9950
Official Date: 1 November 2021
Dates:
DateEvent
1 November 2021Published
30 December 2021Available
22 November 2021Accepted
Volume: 104
Number: 21
Article Number: 214435
DOI: 10.1103/PhysRevB.104.214435
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
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-1703003[NSF] National Science Foundation (US)http://dx.doi.org/10.13039/100000001
DMR-1644779[NSF] National Science Foundation (US)http://dx.doi.org/10.13039/100000001
UNSPECIFIEDFlorida Department of Statehttp://dx.doi.org/10.13039/100015013
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
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