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Data for Combining microscopic and macroscopic probes to untangle single-ion anisotropy and exchange energies in a S = 1 quantum antiferromagnet
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Brambleby, Jamie, Manson, Jamie L., Goddard, Paul, Stone, Matthew B., Johnson, Roger D., Manuel, Pascal, Villa, Jacqueline A., Brown, C. M., Lu, Helen, Shalinee , Chikara, Zapf, Vivien S., Lapidus, Saul H., Scatena, Rebecca, Macchi, Piero, Chen, Yu-sheng, Wu, Lai-Chin and Singleton, John (2018) Data for Combining microscopic and macroscopic probes to untangle single-ion anisotropy and exchange energies in a S = 1 quantum antiferromagnet. [Dataset]
Archive (ZIP) (Data relating to figures 2, 3, 4, 5, 9)
[Ni(HF2)(pyz)2]SbF6.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (725Kb) |
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Plain Text (Description of zip file contents)
README.txt - Published Version Available under License Creative Commons Attribution 4.0. Download (3719b) |
Official URL: https://wrap.warwick.ac.uk/87183/
Abstract
The magnetic ground state of the quasi-one-dimensional spin-1 antiferromagnetic chain is sensitive to the relative sizes of the single-ion anisotropy (D) and the intrachain (J) and interchain (J') exchange interactions. The ratios D/J and J'/J dictate the material's placement in one of three competing phases: a Haldane gapped phase, a quantum paramagnet and an XY-ordered state, with a quantum critical point at their junction. We have identified [Ni(HF)2(pyz)_2]SbF6, where pyz = pyrazine, as a rare candidate in which this behavior can be explored in detail. Combining neutron scattering (elastic and inelastic) in applied magnetic fields of up to 10~tesla and magnetization measurements in fields of up to 60~tesla with numerical modeling of experimental observables, we are able to obtain accurate values of all of the parameters of the Hamiltonian [D = 13.3(1)~K, J = 10.4(3)~K and J' = 1.4(2)~K], despite the polycrystalline nature of the sample. Density-functional theory calculations result in similar couplings (J = 9.2~K, J' = 1.8~K) and predict that the majority of the total spin population resides on the Ni(II) ion, while the remaining spin density is delocalized over both ligand types. The general procedures outlined in this paper permit phase boundaries and quantum-critical points to be explored in anisotropic systems for which single crystals are as yet unavailable.
Item Type: | Dataset | |||||||||||||||||||||||||||
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Subjects: | Q Science > QC Physics | |||||||||||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||||||||||||||||||||
Type of Data: | Experimental data | |||||||||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Antiferromagnetism, Anisotropy, Quantum theory, Nuclear spin | |||||||||||||||||||||||||||
Publisher: | University of Warwick, Department of Physics | |||||||||||||||||||||||||||
Official Date: | 3 March 2018 | |||||||||||||||||||||||||||
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Status: | Not Peer Reviewed | |||||||||||||||||||||||||||
Copyright Holders: | University of Warwick | |||||||||||||||||||||||||||
Description: | Data for Phys. Rev. B 95, 134435 (2017) resulting from the UK effort FigS2a.dat FigS2b.dat Fig2c.dat Fig3.dat Fig4a.dat Fig4b.dat Fig 4c.dat Fig5.dat Fig9a |
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Date of first compliant deposit: | 29 March 2018 | |||||||||||||||||||||||||||
Date of first compliant Open Access: | 29 March 2018 | |||||||||||||||||||||||||||
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