Low-dimensional quantum magnetism in Cu(NCS)2 : A molecular framework material

Abstract

Low-dimensional magnetic materials with spin-1 2 moments can host a range of exotic magnetic phenomena due to the intrinsic importance of quantum fluctuations to their behavior. Here, we report the structure, magnetic structure and magnetic properties of copper(II) thiocyanate, Cu(NCS)2, a one-dimensional coordination polymer which displays low-dimensional quantum magnetism. Magnetic susceptibility, electron paramagnetic resonance (EPR) spectroscopy, 13 C magic-angle spinning nuclear magnetic resonance (MASNMR) spectroscopy, and density functional theory (DFT) investigations indicate that Cu(NCS)2 behaves as a two-dimensional array of weakly coupled antiferromagnetic spin chains (J2 = 133(1) K, α = J1/J2 = 0.08). Powder neutron-diffraction measurements confirm that Cu(NCS)2 orders as a commensurate antiferromagnet below TN = 12 K, with a strongly reduced ordered moment (0.3 µB) due to quantum fluctuations. arXiv:1710.04889v3 [cond-mat.str-el]

Interplay of Spin and Spatial Anisotropy in Low-Dimensional Quantum Magnets with Spin 1/2

“…Similarly, it was shown in reference [79], that the susceptibility and isothermal magnetization of Cu(PM)(EA) 2 (PM = [C 6 H 2 (COO) 4 ] 4− , EA = [C 2 H 5 NH 3 ] + ) can be described by the model (Equation (4)) with various R in a wide range of temperatures and magnetic fields ( Figure 5). in further analysis as was demonstrated in the analysis of the susceptibility of Cu(NCS)2 where the first-principle calculations enabled to identify the material as the realization of the rectangular lattice with J/kB ≈ 170 K and R ≈ 0.08 [78].…”

“…It proved that making final conclusion on the basis of even several experimental techniques cannot be sufficient since various models can provide the same theoretical prediction. In that case, first-principle calculations can provide valuable information how to proceed in further analysis as was demonstrated in the analysis of the susceptibility of Cu(NCS) 2 where the first-principle calculations enabled to identify the material as the realization of the rectangular lattice with J/k B ≈ 170 K and R ≈ 0.08 [78]. in further analysis as was demonstrated in the analysis of the susceptibility of Cu(NCS)2 where the first-principle calculations enabled to identify the material as the realization of the rectangular lattice with J/kB ≈ 170 K and R ≈ 0.08 [78].…”

Materials Informatics Approach to the Identification of One-Band Correlated Materials Analogous to the Cuprates

“…Because of the relatively large size of the primitive unit cells for ðSr=BaÞCuðSeO 3 Þ 2 and K 3 HðCuP 2 O 7 Þ 2 , a quantitative calculation of the U parameter is outside the scope of this work. However, previous estimations of U for copper compounds based on ab initio calculations and experiments suggest values will very likely be on the order of 4 eV or greater [39,[47][48][49][50][51][52][53][54][55][56][57][58][59][60][61][62].…”

Strong magnetic exchange and frustrated ferrimagnetic order in a weberite-type inorganic–organic hybrid fluoride

“…Excitingly, a growing number of research groups are working to dispel this idea, with a rich diversity of magnetic behaviours in coordination frameworks now beginning to capture the imagination of the magnetism community more widely. [9][10][11][12] For instance, there are a few cases of inorganic-organic hybrid framework materials that have sufficiently dense structures that the magnetic ordering of their paramagnetic metal ion centres occurs above liquid nitrogen temperatures. Several prime examples are to be found within an extensive series of weberite-type inorganic-organic hybrid fluorides, M 2+ M 3+ F5(Htaz), where M 2+ = Mn, Fe, Co, Ni, Cu, Zn, M 3+ = Ti, V, Mn, Fe, Ga and Htaz is the organic linker 1,2,4-triazole.…”