Electronic Structure of the Chevrel-Phase Compounds Snx_{x}Mo6_{6}Se7.5_{7.5}: Photoemission Spectroscopy and Band-structure Calculations

We have studied the electronic structure of two Chevrel-phase compounds, Mo$_6$Se$_{7.5}$ and Sn$_{1.2}$Mo$_6$Se$_{7.5}$, by combining photoemission spectroscopy and band-structure calculations. Core-level spectra taken with x-ray photoemission spectroscopy show systematic core-level shifts, which do not obey a simple rigid-band model. The inverse photoemission spectra imply the existence of an energy gap located $\sim 1$ eV above the Fermi level, which is a characteristic feature of the electronic structure of the Chevrel compounds. Quantitative comparison between the photoemission spectra and the band-structure calculations have been made. While good agreement between theory and experiment in the wide energy range was obtained as already reported in previous studies, we found that the high density of states near the Fermi level predicted theoretically due to the Van Hove singularity is considerably reduced in the experimental spectra taken with higher energy resolution than in the previous reports. Possible origins are proposed to explain this observation.Comment: 8 pages, 5 figure

Reply to comment on "Simple one-dimensional model of heat conduction which obeys Fourier's law"

In this reply we answer the comment by A. Dhar (cond-mat/0203077) on our Letter "Simple one dimensional model of heat conduction which obeys Fourier's law" (Phys. Rev. Lett. 86, 5486 (2001), cond-mat/0104453)Comment: 1 pag., 1 fi

Third-Generation TB-LMTO

We describe the screened Korringa-Kohn-Rostoker (KKR) method and the third-generation linear muffin-tin orbital (LMTO) method for solving the single-particle Schroedinger equation for a MT potential. The simple and popular formalism which previously resulted from the atomic-spheres approximation (ASA) now holds in general, that is, it includes downfolding and the combined correction. Downfolding to few-orbital, possibly short-ranged, low-energy, and possibly orthonormal Hamiltonians now works exceedingly well, as is demonstrated for a high-temperature superconductor. First-principles sp3 and sp3d5 TB Hamiltonians for the valence and lowest conduction bands of silicon are derived. Finally, we prove that the new method treats overlap of the potential wells correctly to leading order and we demonstrate how this can be exploited to get rid of the empty spheres in the diamond structure.Comment: latex2e, 32 printed pages, Postscript figs, to be published in: Tight-Binding Approach to Computational Materials Science, MRS Symposia Proceedings No. 491 (MRS, Pittsburgh, 1998

Buckling and d-Wave Pairing in HiTc-Superconductors

We have investigated whether the electron-phonon interaction can support a d-wave gap-anisotropy. On the basis of models derived from LDA calculations, as well as LDA linear-response calculations we argue that this is the case, for materials with buckled or dimpled CuO2 planes, for the so-called buckling modes, which involve out-of-plane movements of the plane oxygens.Comment: 5pages, Latex2e, 6 Postscript figure

Comment on "First-principles calculation of the superconducting transition in MgB2 within the anisotropic Eliashberg formalism"

Choi et al. [Phys. Rev. B 66, 020513 (2002)] recently presented first principles calculations of the electron-phonon coupling and superconductivity in MgB2, emphasizing the importance of anisotropy and anharmonicity. We point out that (1) variation of the superconducting gap inside the sigma- or the pi-bands can hardly be observed in real samples, and (2) taking the anisotropy of the Coulomb repulsion into account influences the size of the small gap, Delta_pi.Comment: 3 pages, 2 color figure

Two-gap superconductivity in MgB2_{2}: clean or dirty?

A large number of experimental facts and theoretical arguments favor a two-gap model for superconductivity in MgB$_{2}$. However, this model predicts strong suppression of the critical temperature by interband impurity scattering and, presumably, a strong correlation between the critical temperature and the residual resistivity. No such correlation has been observed. We argue that this fact can be understood if the band disparity of the electronic structure is taken into account, not only in the superconducting state, but also in normal transport

A simple one-dimensional model of heat conduction which obeys Fourier's law

We present the computer simulation results of a chain of hard point particles with alternating masses interacting on its extremes with two thermal baths at different temperatures. We found that the system obeys Fourier's law at the thermodynamic limit. This result is against the actual belief that one dimensional systems with momentum conservative dynamics and nonzero pressure have infinite thermal conductivity. It seems that thermal resistivity occurs in our system due to a cooperative behavior in which light particles tend to absorb much more energy than the heavier ones.Comment: 5 pages, 4 figures, to be published in PR

Velocity Correlations, Diffusion and Stochasticity in a One-Dimensional System

We consider the motion of a test particle in a one-dimensional system of equal-mass point particles. The test particle plays the role of a microscopic "piston" that separates two hard-point gases with different concentrations and arbitrary initial velocity distributions. In the homogeneous case when the gases on either side of the piston are in the same macroscopic state, we compute and analyze the stationary velocity autocorrelation function C(t). Explicit expressions are obtained for certain typical velocity distributions, serving to elucidate in particular the asymptotic behavior of C(t). It is shown that the occurrence of a non-vanishing probability mass at zero velocity is necessary for the occurrence of a long-time tail in C(t). The conditions under which this is a $t^{-3}$ tail are determined. Turning to the inhomogeneous system with different macroscopic states on either side of the piston, we determine its effective diffusion coefficient from the asymptotic behavior of the variance of its position, as well as the leading behavior of the other moments about the mean. Finally, we present an interpretation of the effective noise arising from the dynamics of the two gases, and thence that of the stochastic process to which the position of any particle in the system reduces in the thermodynamic limit.Comment: 22 files, 2 eps figures. Submitted to PR

"Chain scenario" for Josephson tunneling with pi-shift in YBa2Cu3O7

We point out that all current Josephson-junction experiments probing directly the symmetry of the superconducting state in YBa2Cu3O7, can be interpreted in terms of the bilayer antiferromagnetic spin fluctuation model, which renders the superconducting state with the order parameters of extended $s$ symmetry, but with the opposite signs in the bonding and antibonding Cu-O plane bands. The essential part of our interpretation includes the Cu-O chain band which would have the order parameter of the same sign as antibonding plane band. We show that in this case net Josephson currents along and perpendicular to the chains have the phase shift equal to pi.Comment: 4 pages, revtex, 1 figure uuencoded (POSTSCRIPT figure replaced - the previous file did not print Greek letters correctly