Ab initio investigation of VOSeO3, a spin gap system with coupled spin dimers

Motivated by an early experimental study of VOSeO3, which suggested that it is a quasi-2D system of weakly coupled spin dimers with a small spin gap, we have investigated the electronic structure of this material via density-functional calculations. These ab initio results indicate that the system is better thought of as an alternating spin-1/2 chain with moderate interchain interactions, an analog of (VO)2P2O7. The potential interest of this system for studies in high magnetic field given the presumably small value of the spin gap is emphasized.Comment: 4 pages, 5 figure

Lattice Distortion and Magnetic Ground State of YTiO3_3 and LaTiO3_3

Effects of lattice distortion on the magnetic ground state of YTiO$_3$ and LaiO$_3$ are investigated on the basis accurate tight-binding parametrization of the $t_{2g}$ electronic structure extracted from the local-density approximation. The complexity of these compounds is related with the fact that the $t_{2g}$-level splitting, caused by lattice distortions, is comparable with the energies of superexchange and spin-orbit interactions. Therefore, all these interactions are equally important and should be treated on an equal footing. The Hartree-Fock approximation fails to provide a coherent description simultaneously for YTiO$_3$ and LaTiO$_3$, and it is essential to go beyond.Comment: 4 pages, 3 figures (good quality figures are available via e-mail

Theoretical search for Chevrel phase based thermoelectric materials

We investigate the thermoelectric properties of some semiconducting Chevrel phases. Band structure calculations are used to compute thermopowers and to estimate of the effects of alloying and disorder on carrier mobility. Alloying on the Mo site with transition metals like Re, Ru or Tc to reach a semiconducting composition causes large changes in the electronic structure at the Fermi level. Such alloys are expected to have low carrier mobilities. Filling with transition metals was also found to be incompatible with high thermoelectric performance based on the calculated electronic structures. Filling with Zn, Cu, and especially with Li was found to be favorable. The calculated electronic structures of these filled Chevrel phases are consistent with low scattering of carriers by defects associated with the filling. We expect good mobility and high thermopower in materials with the composition close to (Li,Cu)$_4$Mo$_6$Se$_8$, particularly when Li-rich, and recommend this system for experimental investigation.Comment: 4 two-column pages, 4 embedded ps figure

First- principle calculations of magnetic interactions in correlated systems

We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of ``local force theorem'' in the density functional theory is proven for highly correlated systems. The expressions for effective exchange parameters, Dzialoshinskii- Moriya interaction, and magnetic anisotropy are derived. The first-principle calculations of magnetic excitation spectrum for ferromagnetic iron, with the local correlation effects from the numerically exact QMC-scheme is presented.Comment: 17 pages, 3 Postscript figure

Violation of the Wiedemann-Franz Law in a Large-N Solution of the t-J Model

We show that the Wiedemann-Franz law, which holds for Landau Fermi liquids, breaks down in a large-n treatment of the t-J model. The calculated ratio of the in-plane thermal and electrical conductivities agrees quantitatively with experiments on the normal state of the electron-doped Pr_{2-x}Ce_xCuO_4 (x = 0.15) cuprate superconductor. The violation of the Wiedemann-Franz law in the uniform phase contrasts with other properties of the phase that are Fermi liquid like.Comment: 4 pages, 2 figures. Typos corrected, one added reference, revised discussion of experiment on 214 cuprate material (x = 0.06

Halogen-mediated exchange in the coupled-tetrahedra quantum spin systems Cu2Te2O5X2 (X=Br,Cl)

Motivated by recent discussion on possible quantum critical behavior in the coupled Cu-tetrahedra system Cu2Te2O5Br2, we present a comparative ab initio study of the electronic properties of Cu2Te2O5Br2 and the isostructural Cu2Te2O5Cl2. A detailed investigation of the copper-copper interaction pathes reveals that the halogen-ions play an important role in the inter-tetrahedral couplings via X_4-rings (X=Br, Cl). We find that, contrary to initial indications, both systems show a similar electronic behavior with long range exchange pathes mediated by the X_4-rings.Comment: 5 pages, 7 figure

Interlayer tunneling spectroscopy of Bi2_2Sr2_2CaCu2_2O8+δ_{8+\delta}: a look from inside on the doping phase diagram of high TcT_c superconductors

A systematic, doping dependent interlayer tunneling spectroscopy of Bi2212 high $T_c$ superconductor is presented. An improved resolution made it possible to simultaneously trace the superconducting gap (SG) and the normal state pseudo-gap (PG) in a close vicinity of $T_c$ and to analyze closing of the PG at $T^*$. The obtained doping phase diagram exhibits a critical doping point for appearance of the PG and a characteristic crossing of the SG and the PG close to the optimal doping. This points towards coexistence of two different and competing order parameters in Bi2212. Experimental data indicate that the SG can form a combined (large) gap with the PG at $T<T_c$ and that the interlayer tunneling becomes progressively incoherent with decreasing doping.Comment: 5 pages, 5 figure

Problem of a quantum particle in a random potential on a line revisited

The density of states for a particle moving in a random potential with a Gaussian correlator is calculated exactly using the functional integral technique. It is achieved by expressing the functional degrees of freedom in terms of the spectral variables and the parameters of isospectral transformations of the potential. These transformations are given explicitly by the flows of the Korteweg-de Vries hierarchy which deform the potential leaving all its spectral properties invariant. Making use of conservation laws reduces the initial Feynman integral to a combination of quadratures which can be readily calculated. Different formulations of the problem are analyzed.Comment: 11 pages, RevTex, preprint ANU-RSPhySE-20994 (comment added

Effect of bilayer coupling on tunneling conductance of double-layer high T_c cuprates

Physical effects of bilayer coupling on the tunneling spectroscopy of high T$_{c}$ cuprates are investigated. The bilayer coupling separates the bonding and antibonding bands and leads to a splitting of the coherence peaks in the tunneling differential conductance. However, the coherence peak of the bonding band is strongly suppressed and broadened by the particle-hole asymmetry in the density of states and finite quasiparticle life-time, and is difficult to resolve by experiments. This gives a qualitative account why the bilayer splitting of the coherence peaks was not clearly observed in tunneling measurements of double-layer high-T$_c$ oxides.Comment: 4 pages, 3 figures, to be published in PR

Photoemission spectra of Sr2CuO2Cl2{\rm Sr_2 Cu O_2 Cl_2}: a theoretical analysis

Recent angle resolved photoemission (ARPES) results for the insulating cuprate ${\rm Sr_2 Cu O_2 Cl_2}$ have provided the first experimental data which can be directly compared to the (theoretically) well--studied problem of a single hole propagating in an antiferromagnet. The ARPES results reported a small bandwidth, providing evidence for the existence of strong correlations in the cuprates. However, in the same experiment some discrepancies with the familiar 2D ${\rm t-J}$ model were also observed. Here we discuss a comparison between the ARPES results and the quasiparticle dispersion of both (i) the ${\rm t-t'-J}$ Hamiltonian and (ii) the three--band Hubbard model in the strong--coupling limit. Both model Hamiltonians show that the experimentally observed one--hole band structure can be approximately reproduced using reasonable values for ${\rm t'}$, or the direct oxygen hopping amplitude ${\rm t_{pp}}$.Comment: 11 pages, RevTex version 3.0, 3 postscript figures, LaTeX file and figures have been uuencoded