Model construction and superconductivity analysis of organic conductors \beta-(BDA-TTP)_2MF_6 (M=P, As, Sb, Ta) based on first principles band calculation

We perform a first principles band calculation for a group of quasi-two-dimensional organic conductors \beta-(BDA-TTP)2MF6 (M=P, As, Sb, Ta). The ab-initio calculation shows that the density of states (DOS) is correlated with the band width of singly occupied (highest) molecular orbital (SOMO), while it is not necessarily correlated with the unit cell volume. The direction of the major axis of the cross section of the Fermi surface lies in the \Gamma-B direction, which differs from that obtained by the extended Huckel calculation. Then, we construct a tight-binding model which accurately reproduces the ab-initio band structure. The obtained transfer energies give smaller dimerization than in the extended Huckel band. As for the difference of the anisotropy of the Fermi surface, the transfer energies along the inter-stacking direction are smaller than those obtained in the extended Huckel calculation. Assuming spin-fluctuation-mediated superconductivity, we apply random phase approximation (RPA) to a two-band Hubbard model. This two-band Hubbard model is composed of the tight-binding model derived from the first principles band structure and an on-site (intra-molecule) repulsive interaction taken as a variable parameter. The obtained superconducting gap changes sign four times along the Fermi surface like in a d-wave gap, and the nodal direction is different from that obtained in the extended Huckel model. Anion dependence of Tc is qualitatively consistent with the experimental observation.Comment: 17 pages, 9 figure

Quantum Melting of the Charge Density Wave State in 1T-TiSe2

We report a Raman scattering study of low-temperature, pressure-induced melting of the CDW phase of 1T-TiSe2. Our Raman scattering measurements reveal that the collapse of the CDW state occurs in three stages: (i) For P<5 kbar, the pressure dependence of the CDW amplitude mode energies and intensities are indicative of a ``crystalline'' CDW regime; (ii) for 5 < P < 25 kbar, there is a decrease in the CDW amplitude mode energies and intensities with increasing pressure that suggests a regime in which the CDW softens, and may decouple from the lattice; and (iii) for P>25 kbar, the absence of amplitude modes reveals a melted CDW regime.Comment: 5 pages, 4 figure

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

Theory of the beta-type Organic Superconductivity under Uniaxial Compression

We study theoretically the shift of the superconducting transition temperature (Tc) under uniaxial compression in beta-type organic superconductors, beta-(BEDT-TTF)2I3 and beta-(BDA-TTP)2X[X=SbF6,AsF6], in order to clarify the electron correlation, the spin frustration and the effect of dimerization. The transfer integrals are calculated by the extended Huckel method assuming the uniaxial strain and the superconducting state mediated by the spin fluctuation is solved using Eliashberg's equation with the fluctuation-exchange approximation. The calculation is carried out on both the dimerized (one-band) and nondimerized (two-band) Hubbard models. We have found that (i) the behavior of Tc in beta-(BEDT-TTF)2I3 with a stronger dimerization is well reproduced by the dimer model, while that in weakly dimerized beta-BDA-TTP salts is rather well reproduced by the two-band model, and (ii) the competition between the spin frustration and the effect induced by the fluctuation is important in these materials, which causes nonmonotonic shift of Tc against uniaxial compression.Comment: 18 pages, 16 figures, 2 tabl

Organic Superconductors: when correlations and magnetism walk in

This survey provides a brief account for the start of organic superconductivity motivated by the quest for high Tc superconductors and its development since the eighties'. Besides superconductivity found in 1D organics in 1980, progresses in this field of research have contributed to better understand the physics of low dimensional conductors highlighted by the wealth of new remarkable properties. Correlations conspire to govern the low temperature properties of the metallic phase. The contribution of antiferromagnetic fluctuations to the interchain Cooper pairing proposed by the theory is borne out by experimental investigations and supports supercondutivity emerging from a non Fermi liquid background. Quasi one dimensional organic superconductors can therefore be considered as simple prototype systems for the more complex high Tc materials.Comment: 41 pages, 21 figures to be published in Journal of Superconductivity and Novel Magnetis

Pressure effects on the CDW transitions and magnetoresistances in NbSe3

Magnetoresistance (MR) of NbSe3 has been measured between 2 K alid 150 K under high pressure including critical pressures (Pc2 and Pc1) where the lower and upper CDW phase are totally suppressed by pressure respectively. At ambient pressure, a large MR (LMR) is observed just below Tc2 but no MR is detected above Tc2. Under high pressure, in addition to the LMR, we observe newly a MR above Tc2. Here we call il the pressure-induced MR (PIMR). The LMR always appears as long as the lower CDW phase exists but it rapidly disappears above Pc2. Similarly, the PIMR disappears above Pc1. Furthermore, no anomalies associated with the field-induced CDW are observed within our experimental limits. From these findings, we claim that the LMR and PIMR are due to normal carriers in small pockets created by a pressure-dependent imperfect nesting of the Fermi surface in the CDW transitions

Is the resistance upturn around 50 K related to the Fermi surface area in tau-(EDO-R, R-DMEDT-TTF)(2)(AuBr2)(1+y)?

Journal URL: http://www.sciencedirect.com/science/journal/0379677