First-Principles Study of Electronic Structure in α\alpha-(BEDT-TTF)2_2I3_3 at Ambient Pressure and with Uniaxial Strain

Within the framework of the density functional theory, we calculate the electronic structure of $\alpha$-(BEDT-TTF)$_2$I$_3$ at 8K and room temperature at ambient pressure and with uniaxial strain along the $a$- and $b$-axes. We confirm the existence of anisotropic Dirac cone dispersion near the chemical potential. We also extract the orthogonal tight-binding parameters to analyze physical properties. An investigation of the electronic structure near the chemical potential clarifies that effects of uniaxial strain along the a-axis is different from that along the b-axis. The carrier densities show $T^2$ dependence at low temperatures, which may explain the experimental findings not only qualitatively but also quantitatively.Comment: 10 pages, 7 figure

Incommensurate Mott Insulator in One-Dimensional Electron Systems close to Quarter Filling

A possibility of a metal-insulator transition in molecular conductors has been studied for systems composed of donor molecules and fully ionized anions with an incommensurate ratio close to 2:1 based on a one-dimensional extended Hubbard model, where the donor carriers are slightly deviated from quarter filling and under an incommensurate periodic potential from the anions. By use of the renormalization group method, interplay between commensurability energy on the donor lattice and that from the anion potential has been studied and it has been found that an "incommensurate Mott insulator" can be generated. This theoretical finding will explain the metal-insulator transition observed in (MDT-TS)(AuI$_2$)$_{0.441}$.Comment: 4 pages, 4 figures, submitted to J. Phys. Soc. Jpn. at December 24 200

Finite-Temperature Properties across the Charge Ordering Transition -- Combined Bosonization, Renormalization Group, and Numerical Methods

We theoretically describe the charge ordering (CO) metal-insulator transition based on a quasi-one-dimensional extended Hubbard model, and investigate the finite temperature ($T$) properties across the transition temperature, $T_{\rm CO}$. In order to calculate $T$ dependence of physical quantities such as the spin susceptibility and the electrical resistivity, both above and below $T_{\rm CO}$, a theoretical scheme is developed which combines analytical methods with numerical calculations. We take advantage of the renormalization group equations derived from the effective bosonized Hamiltonian, where Lanczos exact diagonalization data are chosen as initial parameters, while the CO order parameter at finite-$T$ is determined by quantum Monte Carlo simulations. The results show that the spin susceptibility does not show a steep singularity at $T_{\rm CO}$, and it slightly increases compared to the case without CO because of the suppression of the spin velocity. In contrast, the resistivity exhibits a sudden increase at $T_{\rm CO}$, below which a characteristic $T$ dependence is observed. We also compare our results with experiments on molecular conductors as well as transition metal oxides showing CO.Comment: 9 pages, 8 figure

Metallic characteristics in superlattices composed of insulators, NdMnO3/SrMnO3/LaMnO3

We report on the electronic properties of superlattices composed of three different antiferromagnetic insulators, NdMnO3/SrMnO3/LaMnO3 grown on SrTiO3 substrates. Photoemission spectra obtained by tuning the x-ray energy at the Mn 2p -> 3d edge show a Fermi cut-off, indicating metallic behavior mainly originating from Mn e_g electrons. Furthermore, the density of states near the Fermi energy and the magnetization obey a similar temperature dependence, suggesting a correlation between the spin and charge degrees of freedom at the interfaces of these oxides

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

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.

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