Calculation of the static and dynamical correlation energy of pseudo-one-dimensional beryllium systems via a many-body expansion

Low-dimensional beryllium systems constitute interesting case studies for the test of correlation methods because of the importance of both static and dynamical correlation in the formation of the bond. Aiming to describe the whole dissociation curve of extended Be systems we chose to apply the method of increments (MoI) in its multireference (MR) formalism. However, in order to do so an insight into the wave function was necessary. Therefore we started by focusing on the description of small Be chains via standard quantum chemical methods and gave a brief analysis of the main characteristics of their wave functions. We then applied the MoI to larger beryllium systems, starting from the Be6 ring. First, the complete active space formalism (CAS-MoI) was employed and the results were used as reference for local MR calculations of the whole dissociation curve. Despite this approach is well established for the calculation of systems with limited multireference character, its application to the description of whole dissociation curves still requires further testing. After discussing the role of the basis set, the method was finally applied to larger rings and extrapolated to an infinite chain

Proximity-driven source of highly spin-polarized ac current on the basis of superconductor/weak ferromagnet/superconductor voltage-biased Josephson junction

We theoretically investigate an opportunity to implement a source of highly spin-polarized ac current on the basis of superconductor/weak ferromagnet/superconductor (SFS) voltage-biased junction in the regime of essential proximity effect and calculate the current flowing through the probe electrode tunnel coupled to the ferromagnetic interlayer region. It is shown that while the polarization of the dc current component is generally small in case of weak exchange field of the ferromagnet, there is an ac component of the current in the system. This ac current is highly spin-polarized and entirely originated from the non-equilibrium proximity effect in the interlayer. The frequency of the current is controlled by the voltage applied to SFS junction. We discuss a possibility to obtain a source of coherent ac currents with a certain phase shift between them by tunnel coupling two probe electrodes at different locations of the interlayer region.Comment: 8 pages, 5 figure

Low-energy renormalization of the electron dispersion of high-Tc_c superconductors

High-resolution ARPES studies in cuprates have detected low-energy changes in the dispersion and absorption of quasi-particles at low temperatures, in particular, in the superconducting state. Based on a new 1/N expansion of the t-J-Holstein model, which includes collective antiferromagnetic fluctuations already in leading order, we argue that the observed low-energy structures are mainly caused by phonons and not by spin fluctuations, at least, in the optimal and overdoped regime.Comment: 6 pages, 3 figure

Effect of an Electron-phonon Interaction on the One-electron Spectral Weight of a d-wave Superconductor

We analyze the effects of an electron-phonon interaction on the one-electron spectral weight A(k,omega) of a d_{x^2-y^2} superconductor. We study the case of an Einstein phonon mode with various momentum-dependent electron-phonon couplings and compare the structure produced in A(k,omega) with that obtained from coupling to the magnetic pi-resonant mode. We find that if the strength of the interactions are adjusted to give the same renormalization at the nodal point, the differences in A(k,omega) are generally small but possibly observable near k=(pi,0).Comment: 10 pages, 14 figures (color versions of Figs. 2,4,10,11,12 available upon request

Theory of Flux-Flow Resistivity near Hc2H_{c2} for s-wave Type-II Superconductors

This paper presents a microscopic calculation of the flux-flow resistivity $\rho_{f}$ for s-wave type-II superconductors with arbitrary impurity concentrations near the upper critical field $H_{c2}$. It is found that, as the mean free path $l$ becomes longer, $\rho_{f}$ increases gradually from the dirty-limit result of Thompson [Phys. Rev. B{\bf 1}, 327 (1970)] and Takayama and Ebisawa [Prog. Theor. Phys. {\bf 44}, 1450 (1970)]. The limiting behaviors suggest that $\rho_{f}(H)$ at low temperatures may change from convex downward to upward as $l$ increases, thus deviating substantially from the linear dependence $\rho_{f}\propto H/H_{c2}$ predicted by the Bardeen-Stephen theory [Phys. Rev. {\bf 140}, A1197 (1965)]

Electronic and magnetic properties of K2_{2}CuP2_{2}O7_{7} - a model S=1/2 Heisenberg chain system

The electronic and magnetic properties of K$_{2}$CuP$_{2}$O$_{7}$ were investigated by means of susceptibility, specific heat and $^{31}$P nuclear magnetic resonance (NMR) measurements and by LDA band structure calculations. The temperature dependence of the NMR shift $K(T)$ is well described by the $S=1/2$ Heisenberg antiferromagnetic chain (HAF) model with nearest neighbor exchange $J_{1}$ $\simeq$ $(141\pm 5)$ K. The corresponding mapping of an LDA-derived tight-binding model leads to $J_{1}^{LDA}$ $\simeq$ 196 K. The spin lattice relaxation rate $1/T_{1}$ decreases with temperature below 300 K but becomes nearly temperature independent between 30 K and 2 K as theoretically expected for an $S = {1/2}$ HAF chain. None of the investigated properties give any evidence for long range magnetic order above 2K, in agreement with the results of the band structure calculation, which yield extremely weak exchange to the next nearest neighbor (NNN) and a very small and frustrated inter-chain exchange. Thus, K$_{2}$CuP$_{2}$O$_{7}$ seems to be a better realization of a nearest neighbor $S = {1/2}$ HAF chain than the compounds reported so far.Comment: 9 pages, 8 figures. Accepted in PRB 200

Quasiparticle spectrum of the cuprate BiSrCaCuO: Possible connection to the phase diagram

We previously introduced [T. Cren et al., Europhys. Lett. 52, 203 (2000)] an energy-dependant gap function, $\Delta(E)$, that fits the unusual shape of the quasiparticle (QP) spectrum for both BiSrCaCuO and YBaCuO. A simple anti-resonance in $\Delta(E)$ accounts for the pronounced QP peaks in the density of states, at an energy $\Delta_p$, and the dip feature at a higher energy, $E_{dip}$. Here we go a step further : our gap function is consistent with the ($T, p$) phase diagram, where $p$ is the carrier density. For large QP energies ($E >> \Delta_p$), the total spectral gap is $\Delta(E) \simeq \Delta_p + \Delta_\phi$, where $\Delta_\phi$ is tied to the condensation energy. From the available data, a simple $p$-dependance of $\Delta_p$ and $\Delta_\phi$ is found, in particular $\Delta_\phi(p) \simeq 2.3 k_B T_c(p)$. These two distinct energy scales of the superconducting state are interpreted by comparing with the normal and pseudogap states. The various forms of the QP density of states, as well as the spectral function $A(k,E)$, are discussed

Energy density functional on a microscopic basis

In recent years impressive progress has been made in the development of highly accurate energy density functionals, which allow to treat medium-heavy nuclei. In this approach one tries to describe not only the ground state but also the first relevant excited states. In general, higher accuracy requires a larger set of parameters, which must be carefully chosen to avoid redundancy. Following this line of development, it is unavoidable that the connection of the functional with the bare nucleon-nucleon interaction becomes more and more elusive. In principle, the construction of a density functional from a density matrix expansion based on the effective nucleon-nucleon interaction is possible, and indeed the approach has been followed by few authors. However, to what extent a density functional based on such a microscopic approach can reach the accuracy of the fully phenomenological ones remains an open question. A related question is to establish which part of a functional can be actually derived by a microscopic approach and which part, on the contrary, must be left as purely phenomenological. In this paper we discuss the main problems that are encountered when the microscopic approach is followed. To this purpose we will use the method we have recently introduced to illustrate the different aspects of these problems. In particular we will discuss the possible connection of the density functional with the nuclear matter Equation of State and the distinct features of finite size effects proper of nuclei.Comment: 20 pages, 6 figures,Contribution to J. Phys G, Special Issue, Focus Section: Open Problems in Nuclear Structur

Tight-binding parameters and exchange integrals of Ba_2Cu_3O_4Cl_2

Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional Cu_B atoms in the planes. Within the LDA, metallic behavior is found with two bands crossing the Fermi surface (FS). These bands are built mainly from Cu 3d_{x^2-y^2} and O 2p_{x,y} orbitals, and a corresponding tight-binding (TB) model has been parameterized. All orbitals can be subdivided in two sets corresponding to the A- and B-subsystems, respectively, the coupling between which is found to be small. To describe the experimentally observed antiferromagnetic insulating state, we propose an extended Hubbard model with the derived TB parameters and local correlation terms characteristic for cuprates. Using the derived parameter set we calculate the exchange integrals for the Cu_3O_4 plane. The results are in quite reasonable agreement with the experimental values for the isostructural compound Sr_2Cu_3O_4Cl_2.Comment: 5 pages (2 tables included), 4 ps-figure