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Combining microscopic and macroscopic probes to untangle the single-ion anisotropy and exchange energies in an 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, Craig M., Lu, Helen, Chikara, Shalinee, Zapf, Vivien, Lapidus, Saul H., Scatena, Rebecca, Macchi, Piero, Chen, Yu-sheng, Wu, Lai-Chin and Singleton, John (2017) Combining microscopic and macroscopic probes to untangle the single-ion anisotropy and exchange energies in an S=1 quantum antiferromagnet. Physical Review B (Condensed Matter and Materials Physics), 95 (13). 134435. doi:10.1103/PhysRevB.95.134435
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Official URL: https://doi.org/10.1103/PhysRevB.95.134435
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: | Journal Article | ||||||||||||||||||||||||
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| Subjects: | Q Science > QC Physics | ||||||||||||||||||||||||
| Divisions: | Faculty of Science > Physics | ||||||||||||||||||||||||
| Library of Congress Subject Headings (LCSH): | Antiferromagnetism, Anisotropy, Quantum theory, Nuclear spin | ||||||||||||||||||||||||
| Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||||||||||||||||||||||
| Publisher: | American Physical Society | ||||||||||||||||||||||||
| ISSN: | 2469-9950 | ||||||||||||||||||||||||
| Official Date: | 20 April 2017 | ||||||||||||||||||||||||
| Dates: |
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| Date of first compliant deposit: | 3 April 2017 | ||||||||||||||||||||||||
| Volume: | 95 | ||||||||||||||||||||||||
| Number: | 13 | ||||||||||||||||||||||||
| Article Number: | 134435 | ||||||||||||||||||||||||
| DOI: | 10.1103/PhysRevB.95.134435 | ||||||||||||||||||||||||
| Status: | Peer Reviewed | ||||||||||||||||||||||||
| Publication Status: | Published | ||||||||||||||||||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||||||||||||||||||
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