The effect of transverse magnetic correlations on a coupled order parameter: shifted transition temperatures and thermal hysteresis

We use a Green's function method with Random Phase Approximation to show how magnetic correlations may affect electric polarization in multiferroic materials with magnetic-exchange-type magnetoelectric coupling. We use a model spin 1/2 ferromagnetic ferroelectric system but our results are expected to apply to multiferroic materials with more complex magnetic structures. In particular, we find that transverse magnetic correlations result in a change in the free energy of the ferroelectric solutions leading to the possibility for thermal hysteresis of the electric polarization above the magnetic Curie temperature. Although we are motivated by multiferroic materials, this problem represents a more general calculation of the effect of fluctuations on coupled order parameters

Electron Correlation and the c-axis Dispersion of Cu d_z^2: a New Band Structure for High Temperature Superconductors

Previously we showed the major effect of electron correlation in the cuprate superconductors is to lower the energy of the Cu d_x^2-y^2/O p_sigma (x^2-y^2) band with respect to the Cu d_z^2/O' p_z (z^2) band. In our 2D Hubbard model for La_1.85Sr_0.15CuO_4 (LaSCO), the z^2 band is narrow and crosses the standard x^2-y^2 band just below the Fermi level. In this work, we introduce c-axis dispersion to the model and find the z^2 band to have considerable anisotropic 3D character. An additional hole-like surface opens up in the z^2 band at (0,0,2pi/c) which expands with doping. At sufficient doping levels, a symmetry allowed x^2-y^2/z^2 band crossing along the (0,0)-(pi,pi) direction of the Brillouin zone appears at the Fermi level. At this point, Cooper pairs between the two bands (e.g. (k uparrow x^2-y^2/k downarrow z^2)) can form, providing the basis for the Interband Pairing Theory of superconductivity in these materials.Comment: submitted to Phys. Rev. Lett. Related publications: Phys. Rev. B 58, 12303 (1998); Phys. Rev. B 58, 12323 (1998); cond-mat/9903088; cond-mat/990310

Unified decoupling scheme for exchange and anisotropy contributions and temperature-dependent spectral properties of anisotropic spin systems

We compute the temperature-dependent spin-wave spectrum and the magnetization for a spin system using the unified decoupling procedure for the high-order Green's functions for the exchange coupling and anisotropy, both in the classical and quantum case. Our approach allows us to establish a clear crossover between quantum-mechanical and classical methods by developing the classical analog of the quantum Green's function technique. The results are compared with the classical spectral density method and numerical modeling based on the stochastic Landau-Lifshitz equation and the Monte Carlo technique. As far as the critical temperature is concerned, there is a full agreement between the classical Green's functions technique and the classical spectral density method. However, the former method turns out to be more straightforward and more convenient than the latter because it avoids any \emph{a priori} assumptions about the system's spectral density. The temperature-dependent exchange stiffness as a function of magnetization is investigated within different approaches

The Antiferromagnetic Band Structure of La2CuO4 Revisited

Using the Becke-3-LYP functional, we have performed band structure calculations on the high temperature superconductor parent compound, La2CuO4. Under the restricted spin formalism (rho(alpha) equal to rho(beta)), the R-B3LYP band structure agrees well with the standard LDA band structure. It is metallic with a single Cu x2-y2/O p(sigma) band crossing the Fermi level. Under the unrestricted spin formalism (rho(alpha) not equal to rho(beta)), the UB3LYP band structure has a spin polarized antiferromagnetic solution with a band gap of 2.0 eV, agreeing well with experiment. This state is 1.0 eV (per formula unit) lower than that calculated from the R-B3LYP. The apparent high energy of the spin restricted state is attributed to an overestimate of on-site Coulomb repulsion which is corrected in the unrestricted spin calculations. The stabilization of the total energy with spin polarization arises primarily from the stabilization of the x2-y2 band, such that the character of the eigenstates at the top of the valence band in the antiferromagnetic state becomes a strong mixture of Cu x2-y2/O p(sigma) and Cu z2/O' p(z). Since the Hohenberg-Kohn theorem requires the spin restricted and spin unrestricted calculations give exactly the same ground state energy and total density for the exact functionals, this large disparity in energy reflects the inadequacy of current functionals for describing the cuprates. This calls into question the use of band structures based on current restricted spin density functionals (including LDA) as a basis for single band theories of superconductivity in these materials.Comment: 13 pages, 8 figures, to appear in Phys. Rev. B, for more information see http://www.firstprinciples.co

The NMR of High Temperature Superconductors without Anti-Ferromagnetic Spin Fluctuations

A microscopic theory for the NMR anomalies of the planar Cu and O sites in superconducting La_1.85Sr_0.15CuO_4 is presented that quantitatively explains the observations without the need to invoke anit-ferromagnetic spin fluctuations on the planar Cu sites and its significant discrepancy with the observed incommensurate neutron spin fluctuations. The theory is derived from the recently published ab-initio band structure calculations that correct LDA computations tendency to overestimate the self-coulomb repulsion for the half-filled Cu d_x2-y2 orbital for these ionic systems. The new band structure leads to two bands at the Fermi level with holes in the Cu d_z2 and apical O p_z orbitals in addition to the standard Cu d_x2-y2 and planar O p_sigma orbitals. This band structure is part of a new theory for the cuprates that explains a broad range of experiments and is based upon the formation of Cooper pairs comprised of a k up spin electron from one band and a -k down spin electron from another band (Interband Pairing Model).Comment: In Press, Journal of Physical Chemistry. See also http://www.firstprinciples.com. Minor changes to references and figure readabilit

The Importance of Static Correlation in the Band Structure of High Temperature Superconductors

Recently we presented a new band structure for La(2-x)Sr(x)CuO(4) and other high temperature superconductors in which a second narrow band was seen to cross the primary band at the Fermi level. The existence of this second Fermi level band is in complete disagreement with the commonly accepted LDA band structure. Yet it provided a crucial piece of physics which led to an explanation for superconductivity and other unusual phenomena in these materials. In this work we present details as to the nature of the failure of conventional methods in deriving the band structure of the cuprates. In particular, we use a number of chemical analogues to describe the problem of static correlation in the band structure calculations and show how this can be corrected with the predictable outcome of a Fermi level band crossing.Comment: The Journal of Physical Chemistry, in press. References and figures updated. See www.firstprinciples.com for more information related to this wor

Chiral Plaquette Polaron Theory of Cuprate Superconductivity

Ab-initio density functional calculations on explicitly doped La(2-x)Sr(x)CuO4 find doping creates localized holes in out-of-plane orbitals. A model for superconductivity is developed based on the assumption that doping leads to the formation of holes on a four-site Cu plaquette composed of the out-of-plane A1 orbitals apical O pz, planar Cu dz2, and planar O psigma. This is in contrast to the assumption of hole doping into planar Cu dx2-y2 and O psigma orbitals as in the t-J model. Interaction of holes with the d9 spin background leads to chiral polarons with either a clockwise or anti-clockwise charge current. When the polaron plaquettes percolate through the crystal at x~0.05 for LaSrCuO, a Cu dx2-y2 and planar O psigma band is formed. Spin exchange Coulomb repulsion with chiral polarons leads to D-wave superconductivity. The equivalent of the Debye energy in phonon superconductivity is the maximum energy separation between a chiral polaron and its time-reversed partner. An additive skew-scattering contribution to the Hall effect is induced by chiral polarons and leads to a temperature dependent Hall effect that fits the measured values for LaSrCuO. The integrated imaginary susceptibility satisfies omega/T scaling due to chirality and spin-flip scattering of polarons along with a uniform distribution of polaron energy splittings. The derived functional form is compatible with experiments. The static spin structure factor is computed and is incommensurate with a separation distance from (pi,pi) given by ~(2pi)x. Coulomb scattering of the x2-y2 band with polarons leads to linear resistivity. Coupling of the x2-y2 band to the undoped Cu d9 spins leads to the ARPES pseudogap and its doping and temperature dependence.Comment: 32 pages, 17 figure

Origin of the Pseudogap in High-Temperature Cuprate Superconductors

Cuprate high-temperature superconductors exhibit a pseudogap in the normal state that decreases monotonically with increasing hole doping and closes at x \approx 0.19 holes per planar CuO2 while the superconducting doping range is 0.05 < x < 0.27 with optimal Tc at x \approx 0.16. Using ab initio quantum calculations at the level that leads to accurate band gaps, we found that four-Cu-site plaquettes are created in the vicinity of dopants. At x \approx 0.05 the plaquettes percolate, so that the Cu dx2y2/O p{\sigma} orbitals inside the plaquettes now form a band of states along the percolating swath. This leads to metallic conductivity and below Tc to superconductivity. Plaquettes disconnected from the percolating swath are found to have degenerate states at the Fermi level that split and lead to the pseudogap. The pseudogap can be calculated by simply counting the spatial distribution of isolated plaquettes, leading to an excellent fit to experiment. This provides strong evidence in favor of inhomogeneous plaquettes in cuprates.Comment: 24 pages (4 pages main text plus 20 pages supplement

The Design of the W. M. Keck Observatory Archive

The Michelson Science Center (MSC) and the W. M. Keck Observatory are building an archive that will serve data obtained at the Keck Observatory. The archive has begun operations and is ingesting Level 0 (uncalibrated) observations made with the recently upgraded High Resolution Echelle Spectrometer (HIRES); these observations will be publicly accessible after expiration of a proprietary period. Observatory staff have begun using the archived data to determine the long-term performance of the HIRES instrument. The archive is housed at the Michelson Science Center (MSC) and employs a modular design with the following components: (1) Data Evaluation and Preparation: images from the telescope are evaluated and native FITS headers are converted to metadata that will support archiving; (2) Trans Pacific Data Transfer: metadata are sent daily by e-mail and ingested into the archive in a highly fault tolerant fashion, and FITS images are written to DVDs and sent to MSC each week; (3) Science Information System: inherited from the NASA/IPAC Infrared Science Archive, it provides all the functionality needed to support database inquiries and processing of requests; and a Web-based (4) User Interface, a thin layer above the information system that accepts user requests and returns results. The design offers two major cost-saving benefits: it overcomes the geographical separation between the telescope and the archive and enables development at Keck and at MSC to proceed independently; and it permits direct inheritance of the IRSA architecture