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Register a new userComparative investigation of the coupled-tetrahedra quantum spin systems Cu2Te2O5X2, X=Cl, Br and Cu4Te5O12Cl4
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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.
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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.
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.
We present a comprehensive theory of the magnetic phases in twisted bilayer Cr-trihalides through a combination of first-principles calculations and atomistic simulations. We show that the stacking-dependent interlayer exchange leads to an effective moire field that is mostly ferromagnetic with antiferromagnetic patches. A wide range of noncollinear magnetic phases can be stabilized as a function of the twist angle and Dzyaloshinskii-Moriya interaction as a result of the competing interlayer antiferromagnetic coupling and the energy cost for forming domain walls. In particular, we demonstrate that for small twist angles various skyrmion crystal phases can be stabilized in both CrI$_3$ and CrBr$_3$. Our results provide an interpretation for the recent observation of noncollinear magnetic phases in twisted bilayer CrI$_3$ and demonstrate the possibility of engineering further nontrivial magnetic ground states in twisted bilayer Cr-trihalides.
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.
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)].
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