Finite-temperature phase transitions in quasi-one-dimensional molecular conductors

Phase transitions in 1/4-filled quasi-one-dimensional molecular conductors are studied theoretically on the basis of extended Hubbard chains including electron-lattice interactions coupled by interchain Coulomb repulsion. We apply the numerical quantum transfer-matrix method to an effective one-dimensional model, treating the interchain term within mean-field approximation. Finite-temperature properties are investigated for the charge ordering, the "dimer Mott" transition (bond dimerization), and the spin-Peierls transition (bond tetramerization). A coexistent state of charge order and bond dimerization exhibiting dielectricity is predicted in a certain parameter range, even when intrinsic dimerization is absent.Comment: to be published in J. Phys. Soc. Jpn., Vol. 76 (2007) No. 1 (5 pages, 4 figures); typo correcte

Multi-Orbital Molecular Compound (TTM-TTP)I_3: Effective Model and Fragment Decomposition

The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model based on the molecular orbitals (MOs) of TTM-TTP; we set up a two-orbital Hamiltonian for the two MOs near the Fermi energy and determine its full parameters: the transfer integrals, the Coulomb and exchange interactions. The tight-binding band structure obtained from these transfer integrals is consistent with the result of the direct band calculation based on density functional theory. Then, by decomposing the frontier MOs into two parts, i.e., fragments, we find that the stacked TTM-TTP molecules can be described by a two-leg ladder model, while the inter-fragment Coulomb energies are scaled to the inverse of their distances. This result indicates that the fragment picture that we proposed earlier [M.-L. Bonnet et al.: J. Chem. Phys. 132 (2010) 214705] successfully describes the low-energy properties of this compound.Comment: 5 pages, 4 figures, published versio

Charge Fluctuations in Geometrically Frustrated Charge Ordering System

Effects of geometrical frustration in low-dimensional charge ordering systems are theoretically studied, mainly focusing on dynamical properties. We treat extended Hubbard models at quarter-filling, where the frustration arises from competing charge ordered patterns favored by different intersite Coulomb interactions, which are effective models for various charge transfer-type molecular conductors and transition metal oxides. Two different lattice structures are considered: (a) one-dimensional chain with intersite Coulomb interaction of nearest neighbor V_1 and that of next-nearest neighbor V_2, and (b) two-dimensional square lattice with V_1 along the squares and V_2 along one of the diagonals. From previous studies, charge ordered insulating states are known to be unstable in the frustrated region, i.e., V_1 \simeq 2V_2 for case (a) and V_1 \simeq V_2 for case (b), resulting in a robust metallic phase even when the interaction strenghs are strong. By applying the Lanczos exact diagonalization to finite-size clusters, we have found that fluctuations of different charge order patterns exist in the frustration-induced metallic phase, showing up as characteristic low energy modes in dynamical correlation functions. Comparison of such features between the two models are discussed, whose difference will be ascribed to the dimensionality effect. We also point out incommensurate correlation in the charge sector due to the frustration, found in one-dimensional clusters.Comment: 8 pages, 9 figure

Charge Ordering in Organic ET Compounds

The charge ordering phenomena in quasi two-dimensional 1/4-filled organic compounds (ET)_2X (ET=BEDT-TTF) are investigated theoretically for the $\theta$ and $\alpha$-type structures, based on the Hartree approximation for the extended Hubbard models with both on-site and intersite Coulomb interactions. It is found that charge ordered states of stripe-type are stabilized for the relevant values of Coulomb energies, while the spatial pattern of the stripes sensitively depends on the anisotropy of the models. By comparing the results of calculations with the experimental facts, where the effects of quantum fluctuation is incorporated by mapping the stripe-type charge ordered states to the S=1/2 Heisenberg Hamiltonians, the actual charge patterns in the insulating phases of $\theta$-(ET)_2MM'(SCN)_4 and $\alpha$-(ET)_2I_3 are deduced. Furthermore, to obtain a unified view among the $\theta$, $\alpha$ and $\kappa$-(ET)_2X families, the stability of the charge ordered state in competition with the dimeric antiferromagnetic state viewed as the Mott insulating state, which is typically realized in $\kappa$-type compounds, and with the paramagnetic metallic state, is also pursued by extracting essential parameters.Comment: 35 pages, 27 figures, submitted to J. Phys. Soc. Jp

Next-to-leading resummation of cosmological perturbations via the Lagrangian picture: 2-loop correction in real and redshift spaces

We present an improved prediction of the nonlinear perturbation theory (PT) via the Lagrangian picture, which was originally proposed by Matsubara (2008). Based on the relations between the power spectrum in standard PT and that in Lagrangian PT, we derive analytic expressions for the power spectrum in Lagrangian PT up to 2-loop order in both real and redshift spaces. Comparing the improved prediction of Lagrangian PT with $N$-body simulations in real space, we find that the 2-loop corrections can extend the valid range of wave numbers where we can predict the power spectrum within 1% accuracy by a factor of 1.0 ($z=0.5$), 1.3 (1), 1.6 (2) and 1.8 (3) vied with 1-loop Lagrangian PT results. On the other hand, in all redshift ranges, the higher-order corrections are shown to be less significant on the two-point correlation functions around the baryon acoustic peak, because the 1-loop Lagrangian PT is already accurate enough to explain the nonlinearity on those scales in $N$-body simulations.Comment: 18pages, 4 figure

NMR Evidence for Antiferromagnetic Transition in the Single-Component Molecular Conductor, [Au(tmdt)_{2}] at 110 K

We present the results of a ^{1}H NMR study of the single-component molecular conductor, [Au(tmdt)_{2}]. A steep increase in the NMR line width and a peak formation of the nuclear spin-lattice relaxation rate, 1/T_{1}, were observed at around 110 K. This behavior provides clear and microscopic evidences for a magnetic phase transition at considerably high temperature among organic conductors. The observed variation in 1/T_{1} with respect to temperature indicates the highly correlated nature of the metallic phase.Comment: 5pages, 6figures to be published in J. Phys. Soc. Jp

Effects of pressure on the ferromagnetic state of the CDW compound SmNiC2

We report the pressure response of charge-density-wave (CDW) and ferromagnetic (FM) phases of the rare-earth intermetallic SmNiC2 up to 5.5 GPa. The CDW transition temperature (T_{CDW}), which is reflected as a sharp inflection in the electrical resistivity, is almost independent of pressure up to 2.18 GPa but is strongly enhanced at higher pressures, increasing from 155.7 K at 2.2 GPa to 279.3 K at 5.5 GPa. Commensurate with the sharp increase in T_{CDW}, the first-order FM phase transition, which decreases with applied pressure, bifurcates into the upper (T_{M1}) and lower (T_c) phase transitions and the lower transition changes its nature to second order above 2.18 GPa. Enhancement both in the residual resistivity and the Fermi-liquid T^2 coefficient A near 3.8 GPa suggests abundant magnetic quantum fluctuations that arise from the possible presence of a FM quantum critical point.Comment: 5 pages, 5 figure

Correlation Effects in a One-Dimensional Quarter-Filled Electron System with Repulsive Interactions

A one-dimensional electron system at quarter-filling has been examined by applying the renormalization group method to a bosonized model with on-site (U) and nearest-neighbor (V) repulsive interactions. By evaluating both normal scattering and Umklapp scattering perturbatively, we obtain a phase diagram in which a metallic state with a 2k_F spin density wave (k_F is the Fermi wave number) moves into an insulating state with charge disproportionation of a 4k_F charge density wave with an increase in both U and V. The effect of the next-nearest-neighbor repulsion is also discussed.Comment: 4 pages, 2 figures, to be published in J. Phys. Soc. Jpn. 69 (2000) No.