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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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Official URL: http://wrap.warwick.ac.uk/160275/
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 | ||||||||||||||||||||||||||||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry T Technology > TK Electrical engineering. Electronics Nuclear engineering |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||||||||||||||||||||||||
| Library of Congress Subject Headings (LCSH): | Antiferromagnetism, Magnetic materials -- Magnetic properties, Dimerization, Dimers, Density functionals, Quantum theory, Nuclear spin, Spectrum analysis | ||||||||||||||||||||||||||||||
| Publisher: | University of Warwick, Department of Physics | ||||||||||||||||||||||||||||||
| Official Date: | 6 January 2022 | ||||||||||||||||||||||||||||||
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| Status: | Not Peer Reviewed | ||||||||||||||||||||||||||||||
| Publication Status: | Published | ||||||||||||||||||||||||||||||
| Media of Output (format): | .dat | ||||||||||||||||||||||||||||||
| Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||||||||||||||
| 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. |
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| Date of first compliant deposit: | 29 November 2021 | ||||||||||||||||||||||||||||||
| Date of first compliant Open Access: | 6 January 2022 | ||||||||||||||||||||||||||||||
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