Quantum Many-Body Calculation of Mixed-Parity Pairing in the Sr2RuO4 Superconductor Induced by Spin-Orbit Coupling

The unusual superconducting state in Sr2RuO4 has long been viewed as being analogous to a superfluid state in liquid 3He. Nevertheless, calculations based on this odd-parity state are presently unable to completely reconcile the properties of Sr2RuO4. Using a self-consistent quantum many-body scheme that employs realistic parameters, we are able to model several signature properties of the normal and superconducting states of Sr2RuO4. We find that the dominant component of the model superconducting state is of even parity and closely related to superconducting state for the high-Tc cuprates although a smaller odd-parity component is induced by spin-orbit coupling. This mixed pairing state gives a more complete representation of the complex phenomena measured in Sr2RuO4

Reconstruction of thermally-symmetrized quantum autocorrelation functions from imaginary-time data

In this paper, I propose a technique for recovering quantum dynamical information from imaginary-time data via the resolution of a one-dimensional Hamburger moment problem. It is shown that the quantum autocorrelation functions are uniquely determined by and can be reconstructed from their sequence of derivatives at origin. A general class of reconstruction algorithms is then identified, according to Theorem 3. The technique is advocated as especially effective for a certain class of quantum problems in continuum space, for which only a few moments are necessary. For such problems, it is argued that the derivatives at origin can be evaluated by Monte Carlo simulations via estimators of finite variances in the limit of an infinite number of path variables. Finally, a maximum entropy inversion algorithm for the Hamburger moment problem is utilized to compute the quantum rate of reaction for a one-dimensional symmetric Eckart barrier.Comment: 15 pages, no figures, to appear in Phys. Rev.

Quasiparticle Band Structure and Density Functional Theory: Single-Particle Excitations and Band Gaps in Lattice Models

We compare the quasiparticle band structure for a model insulator obtained from the fluctuation exchange approximation (FEA) with the eigenvalues of the corresponding density functional theory (DFT) and local density approximation (LDA). The discontinuity in the exchange-correlation potential for this model is small and the FEA and DFT band structures are in good agreement. In contrast to conventional wisdom, the LDA for this model overestimates the size of the band gap. We argue that this is a consequence of an FEA self-energy that is strongly frequency dependent, but essentially local.Comment: 8 pages, and 5 figure

Shadow features and shadow bands in the paramagnetic state of cuprate superconductors

The conditions for the precursors of antiferromagnetic bands in cuprate superconductors are studied using weak-to-intermediate coupling approach. It is shown that there are, in fact, three different precursor effects due to the proximity to antiferromagnetic instability: i) the shadow band which associated with new pole in the Green's function ii) the dispersive shadow feature due to the thermal enhancement of the scattering rate and iii) the non-dispersive shadow feature due to quantum spin fluctuation that exist only in $\vec{k}-$scan of the spectral function $A(\omega _{Fixed},\vec{k})$. I found that dispersive shadow peaks in $A(\omega,\vec{k})$ can exist at finite temperature T in the renormalized classical regime, when $T\gg \omega _{sf}$, $\xi_{AFM} >\xi_{th}=v_F/T$ ($\omega _{sf}$ is the characteristic energy of spin fluctuations, $\xi_{th}$ is the thermal wave length of electron). In contrast at zero temperature, only non-dispersive shadow feature in $A(\omega_{Fixed},\vec{k})$ has been found. I found, however, that the latter effect is always very small. The theory predict no shadow effects in the optimally doped materials. The conditions for which shadow peaks can be observed in photoemission are discussed.Comment: 6 pages, REVTEX, 2 ps figures, version to be published in PR

Optical Absorption of CuO3_3 antiferromagnetic chains at finite temperatures

We use a high-statistic quantum Monte Carlo and Maximum Entropy regularization method to compute the dynamical energy correlation function (DECF) of the one-dimensional (1D) $S=1/2$ antiferromagnetic Heisenberg model at finite temperatures. We also present a finite temperature analytical ansatz for the DECF which is in very good agreement with the numerical data in all the considered temperature range. From these results, and from a finite temperature generalisation of the mechanism proposed by Lorenzana and Sawatsky [Phys. Rev. Lett. {\bf 74}, 1867 (1995)], we compute the line shape for the optical absorption spectra of multimagnon excitations assisted by phonons for quasi 1D compounds. The line shape has two contributions analogous to the Stokes and anti-Stokes process of Raman scattering. Our low temperature data is in good agreement with optical absorption experiments of CuO$_3$ chains in Sr$_2$CuO$_3$. Our finite temperature results provide a non trivial prediction on the dynamics of the Heisenberg model at finite temperatures that is easy to verify experimentally.Comment: 7 pages, 5 figure