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Register a new userMixed spin S=1 and S=1/2 layered lattice in Cu$_2$F$_5$
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The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu$_2$F$_5$. Using the DFT+U calculation, it is shown that the compound is formed by two types of copper ions with $d^9$ and $d^8$ electronic configurations. We have found a very stable antiferromagnetic ordering with strong anisotropy of exchange interaction that results in the appearance of an unusual 2D-magnetism: within the (100)-plane the exchange between the S=1 and S=1/2 Cu ions has almost the same strength as between the two S=1 ions. The interplane magnetic interaction is five times weaker than the in-plane one.
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Spin-1/2 chains with alternating antiferromagnetic (AF) and ferromagnetic (FM) couplings exhibit quantum entanglement like the integer-spin Haldane chains and might be similarly utilized for quantum computations. Such alternating AF-FM chains have been proposed to be realized in the distorted honeycomb-lattice compound Na$_2$Cu$_2$TeO$_6$, but to confirm this picture a comprehensive understanding of the exchange interactions including terms outside of the idealized model is required. Here we employ neutron scattering to study the spin dynamics in Na$_2$Cu$_2$TeO$_6$ and accurately determine the coupling strengths through the random phase approximation and density functional theory (DFT) approaches. We find the AF and FM intrachain couplings are the dominant terms in the spin Hamiltonian, while the interchain couplings are AF but perturbative. This hierarchy in the coupling strengths and the alternating signs of the intrachain couplings can be understood through their different exchange paths. Our results establish Na$_2$Cu$_2$TeO$_6$ as a weakly-coupled alternating AF-FM chain compound and reveal the robustness of the gapped ground state in alternating chains under weak interchain couplings.
We investigated the crystal structure of Rb$_2$Cu$_3$SnF$_{12}$ and its magnetic properties using single crystals. This compound is composed of Kagome layers of corner-sharing CuF$_{6}$ octahedra with a 2a x 2a enlarged cell as compared with the proper Kagome layer. Rb$_2$Cu$_3$SnF$_{12}$ is magnetically described as an $S$=1/2 modified Kagome antiferromagnet with four kinds of neighboring exchange interaction. From magnetic susceptibility and high-field magnetization measurements, it was found that the ground state is a disordered singlet with the spin gap, as predicted from a recent theory. Exact diagonalization for a 12-site Kagome cluster was performed to analyze the magnetic susceptibility, and individual exchange interactions were evaluated.
Recently, we employed electronic polarization-resolved Raman spectroscopy to reveal the strongly correlated excitonic insulator (EI) nature of Ta2NiSe5, Volkov et al. [arXiv:2007.07344], and also showed that for Ta$_2$Ni(Se$_{1-x}$S$_x$)$_5$ alloys the critical excitonic fluctuations diminish with sulfur concentration x exposing a cooperating lattice instability that takes over for large x, Volkov et al. [arXiv:2104.07032]. Here we focus on the lattice dynamics of this EI family. We identify all Raman-active optical phonons of fully symmetric and ac-quadrupole-like symmetries and study their evolution with temperature and sulfur concentration. We demonstrate the change of selection rules at temperatures below the orthorhombic-to-monoclinic transition at Tc(x) that is related to the EI phase. We find that Tc(x) decrease monotonically from 328 K for Ta2NiSe5 to 120 K for Ta2NiS5 and that the magnitude of lattice distortion also decreases with the sulfur concentration x. For x < 0.7, the two lowest-frequency B2g phonon modes show strongly asymmetric lineshapes at high temperatures due to Fano interference with the broad excitonic continuum present in a semimetallic state. Within the framework of extended Fano model, we develop a quantitative description of the interacting exciton-phonon excitation lineshape, enabling us to derive the intrinsic phonon parameters and determine the exciton-phonon interaction strength, that affects the transition temperature Tc(x). We also observe signatures of the acoustic mode scattered assisted by the structural domain walls formed below Tc. Based on our results, we additionally present a consistent interpretation of the origin of oscillations observed in time-resolved pump-probe experiments.
Specific heat measurements down to 0.5 K have been performed on a single crystal sample of a spin-ladder like compound Cu$_{2}$(C$_{5}$H$_{12}$N$_{2}$)$_{2}$Cl$_{4}$ under magnetic fields up to 12 T. The temperature dependence of the observed data in a magnetic field below 6 T is well reproduced by numerical results calculated for the S=1/2 two-leg ladder with $J_{rm{rung}}$/$J_{rm{leg}}$=5. In the gapless region above 7 T ($H_{rm{c1}}$), the agreement between experiment and calculation is good above about 2 K and a sharp and a round peak were observed below 2 K in a magnetic field around 10 T, but the numerical data show only a round peak, the magnitude of which is smaller than that of the observed one. The origin of the sharp peak and the difference between the experimental and numerical round peak are discussed.
Magnetization and specific heat measurements have been carried out on Cs$_2$Cu$_3$ZrF$_{12}$ and Cs$_2$Cu$_3$HfF$_{12}$ single crystals, in which Cu$^{2+}$ ions with spin-1/2 form a regular Kagom{e} lattice. The antiferromagnetic exchange interaction between neighboring Cu$^{2+}$ spins is $J/k_{rm B}simeq 360$ K and 540 K for Cs$_2$Cu$_3$ZrF$_{12}$ and Cs$_2$Cu$_3$HfF$_{12}$, respectively. Structural phase transitions were observed at $T_{rm t}simeq 210$ K and 175 K for Cs$_2$Cu$_3$ZrF$_{12}$ and Cs$_2$Cu$_3$HfF$_{12}$, respectively. The specific heat shows a small bend anomaly indicative of magnetic ordering at $T_mathrm{N}= 23.5$ K and 24.5 K in Cs$_2$Cu$_3$ZrF$_{12}$ and Cs$_2$Cu$_3$HfF$_{12}$, respectively. Weak ferromagnetic behavior was observed below $T_mathrm{N}$. This weak ferromagnetism should be ascribed to the antisymmetric interaction of the Dzyaloshinsky-Moriya type that are generally allowed in the Kagom{e} lattice.
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