Phase diagrams of a classical two-dimensional Heisenberg antiferromagnet with single-ion anisotropy

A classical variant of the two-dimensional anisotropic Heisenberg model reproducing inelastic neutron scattering experiments on La_5 Ca_9 Cu_24 O_41 [M. Matsuda et al., Phys.Rev. B 68, 060406(R) (2003)] is analysed using mostly Monte Carlo techniques. Phase diagrams with external fields parallel and perpendicular to the easy axis of the anisotropic interactions are determined, including antiferromagnetic and spin-flop phases. Mobile spinless defects, or holes, are found to form stripes which bunch, debunch and break up at a phase transition. A parallel field can lead to a spin-flop phase.Comment: 9 pages, 9 figures; final version as accepted by Phys. Rev. B (Fig. 5 replaced, added remarks in Secs. I, III, and V

Systematic X-ray absorption study of hole doping in BSCCO - phases

X-ray absorption spectroscopy (XAS) on the O 1s threshold was applied to Bi-based, single crystalline high temperature superconductors (HTc's), whose hole densities in the CuO2 planes was varied by different methods. XAS gives the intensity of the so-called pre-peak of the O 1s line due to the unoccupied part of the Zhang-Rice (ZR) singlet state. The effects of variation of the number n of CuO2 - planes per unit cell (n = 1,2,3) and the effect of La-substitution for Sr for the n = 1 and n = 2 phase were studied systematically. Furthermore the symmetry of the states could be probed by the polarization of the impinging radiation.Comment: 4 pages, 2 figures, to appear in the proceedings of SCES2001, Ann Arbor, August 6-10, 200

Theory of the density fluctuation spectrum of strongly correlated electrons

The density response function $N(q,\omega)$ of the two-dimensional $t-J$ model is studied starting from a mixed gauge formulation of the slave boson approach. Our results for $N(q, \omega)$ are in remarkable agreement with exact diagonalization studies, and provide a natural explanation of the anomalous features in the density response in terms of the spin polaron nature of the charge carriers. In particular we have identified unexplained low energy structures in the diagonalization data as arising from the coherent polaron motion of holes in a spin liquid.Comment: 4 pages with 4 figures, to be published in Physical Review B (RC

Tight-binding modelling of the electronic band structure of layered superconducting perovskites

A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and theoretical hints in favor of Fermi level located in a Cu or O band, respectively, are considered. For these two alternatives analytical expressions are obtained for the LCAO electron wave functions suitable for the treatment of electron superexchange. Simple formulae for the Fermi surface and electron dispersions are derived by applying the Loewdin down-fold procedure to set up the effective copper and oxygen Hamiltonians. They are used to fit the experimental ARUPS Fermi surface of Pb_0.42Bi_1.73Sr_1.94Ca_1.3Cu_1.92O_8+x and both the ARPES and LDA Fermi surface of Nd_2-xCe_xCuO_4-delta. The value of presenting the hopping amplitudes as surface integrals of ab initio atomic wave functions is demonstrated as well. The same approach is applied to the RuO_2 plane of the ruthenate Sr_2RuO_4. The LCAO Hamiltonians including the three in-plane pi-orbitals Ru4d_xy, O_a 2p_y, O_b 2p_x and the four transversal pi-orbitals Ru4d_zx, Ru4d_yz, O_a 2p_z, O_b 2p_z, are separately considered. It is shown that the equation for the constant energy curves and the Fermi contours has the same canonical form as the one for the layered cuprates.Comment: 21 pages, 10 figures, published in J. Phys.: Condens. Matter (complete and corrected References section

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

Magnon Heat Transport in (Sr,La)_14Cu_24O_41

We have measured the thermal heat conductivity kappa of the compounds Sr_14Cu_24O_41 and Ca_9La_5Cu_24O_41 containing doped and undoped spin ladders, respectively. We find a huge anisotropy of both, the size and the temperature dependence of kappa which we interpret in terms of a very large heat conductivity due to the magnetic excitations of the one-dimensional spin ladders. This magnon heat conductivity decreases with increasing hole doping of the ladders. The magnon heat transport is analyzed theoretically using a simple kinetic model. From this analysis we determine the spin gap and the temperature dependent mean free path of the magnons which ranges by several thousand angstroms at low temperature. The relevance of several scattering channels for the magnon transport is discussed.Comment: 6 pages, 5 figures, submitted to Phys. Rev.

Observation of two-magnon bound states in the two-leg ladders of (Ca,La)14Cu24O41

Phonon-assisted 2-magnon absorption is studied at T=4 K in the spin-1/2 two-leg ladders of Ca_14-x La_x Cu_24 O_41 (x=5 and 4) for polarization of the electrical field parallel to the legs and the rungs, respectively. Two peaks at about 2140 and 2800 1/cm reflect van-Hove singularities in the density of states of the strongly dispersing 2-magnon singlet bound state, and a broad peak at about 4000 1/cm is identified with the 2-magnon continuum. Two different theoretical approaches (Jordan-Wigner fermions and perturbation theory) describe the data very well for J_parallel = 1050 - 1100 1/cm and J_parallel / J_perp = 1 - 1.1. A striking similarity of the high-energy continuum absorption of the ladders and of the undoped high T_c cuprates is observed.Comment: 4 pages, 3 figures, Revte

Progress in Neutron Scattering Studies of Spin Excitations in High-Tc Cuprates

Neutron scattering experiments continue to improve our knowledge of spin fluctuations in layered cuprates, excitations that are symptomatic of the electronic correlations underlying high-temperature superconductivity. Time-of-flight spectrometers, together with new and varied single crystal samples, have provided a more complete characterization of the magnetic energy spectrum and its variation with carrier concentration. While the spin excitations appear anomalous in comparison with simple model systems, there is clear consistency among a variety of cuprate families. Focusing initially on hole-doped systems, we review the nature of the magnetic spectrum, and variations in magnetic spectral weight with doping. We consider connections with the phenomena of charge and spin stripe order, and the potential generality of such correlations as suggested by studies of magnetic-field and impurity induced order. We contrast the behavior of the hole-doped systems with the trends found in the electron-doped superconductors. Returning to hole-doped cuprates, studies of translation-symmetry-preserving magnetic order are discussed, along with efforts to explore new systems. We conclude with a discussion of future challenges.Comment: revised version, to be published in JPSJ, 20 pages, 21 figure