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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]

[img] Archive (ZIP) (Data relating to figures 2, 3, 4, 5, 9)
[Ni(HF2)(pyz)2]SbF6.zip - Published Version
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Official URL: https://doi.org/10.1103/PhysRevB.95.134435

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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
Subjects: Q Science > QC Physics
Divisions: Faculty of Science > Physics
Type of Data: Experimental data
Library of Congress Subject Headings (LCSH): Antiferromagnetism, Anisotropy, Quantum theory, Nuclear spin
Publisher: Department of Physics, University of Warwick
Official Date: 3 March 2018
Dates:
DateEvent
6 March 2017Issued
12 February 2018Available
3 March 2018Published
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
Neutron powder diffraction spectrum at 20 K

FigS2b.dat
Neutron powder diffraction spectrum at 1.5 K

Fig2c.dat
Ordered Magnetic moment vs. temperature

Fig3.dat
Heat capacity vs. temperature;

Fig4a.dat
Powder magnetization (M) of [Ni(HF2)(pyz)2]SbF6 vs. applied magnetic field (\mu_{0}H)

Fig4b.dat
Powder differential susceptibility (dM/dH) of [Ni(HF2)(pyz)2]SbF6 vs. applied magnetic field (\mu_{0}H) at 0.6 K

Fig 4c.dat
Powder differential susceptibility (dM/dH) of [Ni(HF2)(pyz)2]SbF6 vs. applied magnetic field (\mu_{0}H)

Fig5.dat
Applied Magnetic Field (\mu_{0}H) vs. temperature phase diagram of [Ni(HF2)(pyz)2]SbF6

Fig9a
Linear susceptibility vs. temperature for a powdered sample of [Ni(HF2)(pyz)2]SbF6, recorded in a quasistatic applied magnetic filed of \mu_{0}H = 0.1 T.

RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
DMR-1306158National Science Foundationhttp://dx.doi.org/10.13039/100000001
70NANB15H262National Institute of Standards and Technologyhttp://dx.doi.org/10.13039/100000161
CHE-1346572National Science Foundationhttp://dx.doi.org/10.13039/100000001
DE-AC02-06CH11357[DOE] U.S. Department of Energyhttp://dx.doi.org/10.13039/100000015
DMR-1157490National Science Foundationhttp://dx.doi.org/10.13039/100000001
UNSPECIFIEDFlorida. Department of StateUNSPECIFIED
681260H2020 European Research Councilhttp://dx.doi.org/10.13039/100010663
160157[SNSF] Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschunghttp://dx.doi.org/10.13039/501100001711
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Contributors:
ContributionNameContributor ID
DepositorGoddard, Paul55678

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