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Register a new userHalogen-mediated exchange in the coupled-tetrahedra quantum spin systems Cu2Te2O5X2 (X=Br,Cl)
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Roser Valenti
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Motivated by recent discussion on possible quantum critical behavior in the coupled Cu-tetrahedra system Cu2Te2O5Br2, we present a comparative ab initio study of the electronic properties of Cu2Te2O5Br2 and the isostructural Cu2Te2O5Cl2. A detailed investigation of the copper-copper interaction pathes reveals that the halogen-ions play an important role in the inter-tetrahedral couplings via X_4-rings (X=Br, Cl). We find that, contrary to initial indications, both systems show a similar electronic behavior with long range exchange pathes mediated by the X_4-rings.
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We present a comparative study of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X=Cl, Br (Cu-2252(X)) and the newly synthesized Cu4Te5O12Cl4 (Cu-45124(Cl)) based on ab initio Density Functional Theory calculations. The magnetic behavior of Cu-45124(Cl) with a phase transition to an ordered state at a lower critical temperature T$_c$=13.6K than in Cu-2252(Cl) (T$_c$=18K) can be well understood in terms of the modified interaction paths. We identify the relevant structural changes between the two systems and discuss the hypothetical behavior of the not yet synthesized Cu-45124(Br) with an ab initio relaxed structure using Car-Parrinello Molecular Dynamics.
Polarized and unpolarized neutron diffraction studies have been carried out on single crystals of the coupled spin tetrahedra systems Cu2Te2O5X2 (X=Cl, Br). A model of the magnetic structure associated with the propagation vectors kCl ~ -0.150,0.422,1/2 and kBr ~ -0.172,0.356,1/2 and stable below TN=18 K for X=Cl and TN=11 K for X=Br is proposed. A feature of the model, common to both the bromide and chloride, is a canted coplanar motif for the 4 Cu2+ spins on each tetrahedron which rotates on a helix from cell to cell following the propagation vector. The Cu2+magnetic moment determined for X=Br, 0.395(5)muB, is significantly less than for X=Cl, 0.88(1)muB at 2K. The magnetic structure of the chloride associated with the wave-vector k differs from that determined previously for the wave vector k~0.150,0.422,1/2 [O. Zaharko et.al. Phys. Rev. Lett. 93, 217206 (2004)].
It has been predicted theoretically and indirectly confirmed experimentally that single-layer CrX$_3$ (X=Cl, Br, I) might be the prototypes of topological magnetic insulators (TMI). In this work, by using first-principles calculations combined with atomistic spin dynamics we provide a complete picture of the magnetic interactions and magnetic excitations in CrX$_3$. The focus is here on the two most important aspects for the actual realization of TMI, namely the relativistic magnetic interactions and the finite-size (edge) effects. We compute the full interaction tensor, which includes both Kitaev and Dzyaloshinskii-Moriya terms, which are considered as the most likely mechanisms for stabilizing topological magnons. First, we instigate the properties of bulk CrI$_3$ and compare the simulated magnon spectrum with the experimental data [Phys. Rev. X 8, 041028 (2018)]. Our results suggest that a large size of topological gap, seen in experiment ($approx$ 4 meV), can not be explained by considering pair-wise spin interactions only. We identify several possible reasons for this disagreement and suggest that a pronounced magneto-elastic coupling should be expected in this class of materials. The magnetic interactions in the monolayers of CrX$_3$ are also investigated. The strength of the anisotropic interactions is shown to scale with the position of halide atom in the Periodic Table, the heavier the element the larger is the anisotropy. Comparing the magnons for the bulk and single-layer CrI$_3$, we find that the size of the topological gap becomes smaller in the latter case. Finally, we investigate finite-size effects in monolayers and demonstrate that the anisotropic couplings between Cr atoms close to the edges are much stronger than those in ideal periodic structure. This should have impact on the dynamics of the magnon edge modes in this class of materials.
Raman spectroscopy is used to study magnetic excitations in the quasi one dimensional $S=1/2$ quantum spin systems Cu(Qnx)(Cl$_{1-x}$Br$_x$)$_2$. The low energy spectrum is found to be dominated by a two-magnon continuum as expected from the numerical calculations for the Heisenberg spin ladder model. The continuum shifts to higher energies as more Br is introduced. The cutoff of the scattering increases faster than the onset indicating that the increase of exchange constant along the leg is the main effect on the magnetic properties. The upper and lower continuum thresholds are measured as a function of Br content across the entire range and compared to estimates based on previous bulk studies. We observe small systematic deviations that are discussed.
Neutron scattering studies on powder and single crystals have provided new evidences for unconventional magnetism in Cu2Te2O5Cl2. The compound is built from tetrahedral clusters of S=1/2 Cu2+ spins located on a tetragonal lattice. Magnetic ordering, emerging at TN=18.2 K, leads to a very complex multi-domain, most likely degenerate, ground state, which is characterized by an incommensurate (ICM) wave vector k ~ [0.15, 0.42,1/2]. The Cu2+ ions carry a magnetic moment of 0.67(1) mB/ Cu2+ at 1.5 K and form a four helices spin arrangement with two canted pairs within the tetrahedra. A domain redistribution is observed when a magnetic field is applied in the tetragonal plane (Hc≈0.5 T), but not for H||c up to 4 T. The excitation spectrum is characterized by two well-defined modes, one completely dispersionless at 6.0 meV, the other strongly dispersing to a gap of 2 meV. The reason for such complex ground state and spin excitations may be geometrical frustration of the Cu2+ spins within the tetrahedra, intra- and inter-tetrahedral couplings having similar strengths and strong Dzyaloshinski-Moriya anisotropy. Candidates for the dominant intra- and inter-tetrahedral interactions are proposed.
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