Data for Combining microscopic and macroscopic probes to untangle single-ion anisotropy and exchange energies in a S = 1 quantum antiferromagnet

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.<br><br>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.