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)
	Plain Text (Description of zip file contents) README.txt - Published Version Available under License Creative Commons Attribution 4.0. Download (3719b)

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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:	Date Event 6 March 2017 Issued 12 February 2018 Available 3 March 2018 Published
Date of first compliant deposit:	29 March 2018
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 ID RIOXX Funder Name Funder ID DMR-1306158 National Science Foundation http://dx.doi.org/10.13039/100000001 70NANB15H262 National Institute of Standards and Technology http://dx.doi.org/10.13039/100000161 CHE-1346572 National Science Foundation http://dx.doi.org/10.13039/100000001 DE-AC02-06CH11357 [DOE] U.S. Department of Energy http://dx.doi.org/10.13039/100000015 DMR-1157490 National Science Foundation http://dx.doi.org/10.13039/100000001 UNSPECIFIED Florida. Department of State UNSPECIFIED 681260 H2020 European Research Council http://dx.doi.org/10.13039/100010663 160157 [SNSF] Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung http://dx.doi.org/10.13039/501100001711
Related URLs:	Related item in WRAP
Contributors:	Contribution Name Contributor ID Depositor Goddard, Paul 55678

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