Scanning tunneling microscopy simulations of poly(3-dodecylthiophene) chains adsorbed on highly oriented pyrolytic graphite

We report on a novel scheme to perform efficient simulations of Scanning Tunneling Microscopy (STM) of molecules weakly bonded to surfaces. Calculations are based on a tight binding (TB) technique including self-consistency for the molecule to predict STM imaging and spectroscopy. To palliate the lack of self-consistency in the tunneling current calculation, we performed first principles density-functional calculations to extract the geometrical and electronic properties of the system. In this way, we can include, in the TB scheme, the effects of structural relaxation upon adsorption on the electronic structure of the molecule. This approach is applied to the study of regioregular poly(3-dodecylthiophene) (P3DDT) polymer chains adsorbed on highly oriented pyrolytic graphite (HOPG). Results of spectroscopic calculations are discussed and compared with recently obtained experimental datComment: 15 pages plus 5 figures in a tar fil

Correlations Between Charge Ordering and Local Magnetic Fields in Overdoped YBa2_2Cu3_3O6+x_{6+x}

Zero-field muon spin relaxation (ZF-$\mu$SR) measurements were undertaken on under- and overdoped samples of superconducting YBa$_2$Cu$_3$O$_{6+x}$ to determine the origin of the weak static magnetism recently reported in this system. The temperature dependence of the muon spin relaxation rate in overdoped crystals displays an unusual behavior in the superconducting state. A comparison to the results of NQR and lattice structure experiments on highly doped samples provides compelling evidence for strong coupling of charge, spin and structural inhomogeneities.Comment: 4 pages, 4 figures, new data, new figures and modified tex

Planar 17O NMR study of Pr_yY_{1-y}Ba_2Cu_3O_{6+x}

We report the planar ^{17}O NMR shift in Pr substituted YBa_{2}Cu_{3}O_{6+x}, which at x=1 exhibits a characteristic pseudogap temperature dependence, confirming that Pr reduces the concentration of mobile holes in the CuO_{2} planes. Our estimate of the rate of this counterdoping effect, obtained by comparison with the shift in pure samples with reduced oxygen content, is found insufficient to explain the observed reduction of T_c. From the temperature dependent magnetic broadening of the ^{17}O NMR we conclude that the Pr moment and the local magnetic defect induced in the CuO_2 planes produce a long range spin polarization in the planes, which is likely associated with the extra reduction of T_c. We find a qualitatively different behaviour in the oxygen depleted Pr_yY_{1-y}Ba_2Cu_3O_{6.6}, i.e. the suppression of T$_c$ is nearly the same, but the magnetic broadening of the ^{17}O NMR appears weaker. This difference may signal a weaker coupling of the Pr to the planes in the underdoped compound, which might be linked with the larger Pr to CuO_2 plane distance, and correspondingly weaker hybridization.Comment: 8 pages, 9 figures, accepted in Phys Rev

Angle-resolved photoemission study of untwinned PrBa2_2Cu3_3O7_7: undoped CuO2_2 plane and doped CuO3_3 chain

We have performed an angle-resolved photoemission study on untwinned PrBa$_2$Cu$_3$O$_7$, which has low resistivity but does not show superconductivity. We have observed a dispersive feature with a band maximum around ($\pi$/2,$\pi$/2), indicating that this band is derived from the undoped CuO$_2$ plane. We have observed another dispersive band exhibiting one-dimensional character, which we attribute to signals from the doped CuO$_3$ chain. The overall band dispersion of the one-dimensional band agrees with the prediction of $t-J$ model calculation with parameters relevant to cuprates except that the intensity near the Fermi level is considerably suppressed in the experiment.Comment: 6 pages, 10 figure

Friedel oscillations in a two-band Hubbard model for CuO chains

Friedel oscillations induced by open boundary conditions in a two-band Hubbard model for CuO chains are numerically studied. We find that for physically realistic parameters and close to quarter filling, these oscillations have a 2k_F modulation according with experimental results on YBa_2Cu_3O_{7-delta}. In addition, we predict that, for the same parameters, as hole doping is reduced from quarter filling to half filling, Friedel oscillations would acquire a 4k_F modulation, typical of a strongly correlated electrons regime. The 4k_F modulation dominates also in the electron doped region. The range of parameters varied is very broad, and hence the results reported could apply to other cuprates and other strongly correlated compounds with quasi-one dimensional structures. On a more theoretical side, we stress the fact that the copper and oxygen subsystems should be described by two different Luttinger liquid exponents.Comment: 7 pages, 7 eps figure

Spin dynamics and antiferromagnetic order in PrBa2Cu4O8 studied by Cu nuclear respnance

Results of the nuclear resonance experiments for the planar Cu sites in PrBa2Cu4O8 are presented. The NMR spectrum at 1.5 K in zero magnetic field revealed an internal field of 6.1 T, providing evidence for an antiferromagnetic order of the planar Cu spins. This confirms that the CuO2 planes are insulating, therefore, the metallic conduction in this material is entirely due to the one-dimensional zigzag Cu2O2 chains. The results of the spin-lattice relaxation rates measured by zero field NQR above 245 K in the paramagnetic state are explained by the theory for a Heisenberg model on a square lattice.Comment: 4 pages, 2 figure

Angle-resolved photoemission study of insulating and metallic Cu-O chains in PrBa2_2Cu3_3O7_7 and PrBa2_2Cu4_4O8_8

We compare the angle-resolved photoemission spectra of the hole-doped Cu-O chains in PrBa$_2$Cu$_3$O$_7$ (Pr123) and in PrBa$_2$Cu$_4$O$_8$ (Pr124). While, in Pr123, a dispersive feature from the chain takes a band maximum at $k_b$ (momentum along the chain) $\sim$ $\pi/4$ and loses its spectral weight around the Fermi level, it reaches the Fermi level at $k_b$ $\sim$ $\pi/4$ in Pr124. Although the chains in Pr123 and Pr124 are approximately 1/4-filled, they show contrasting behaviors: While the chains in Pr123 have an instability to charge ordering, those in Pr124 avoid it and show an interesting spectral feature of a metallic coupled-chain system.Comment: 4 pages, 5 figures, to be published in PR

Superconducting Gap and Strong In-Plane Anisotropy in Untwinned YBa2Cu3O7-d

With significantly improved sample quality and instrumental resolution, we clearly identify in the (pi,0) ARPES spectra from YBa2Cu3O6.993, in the superconducting state, the long-sought `peak-dip-hump' structure. This advance allows us to investigate the large a-b anisotropy of the in-plane electronic structure including, in particular, a 50% difference in the magnitude of the superconducting gap that scales with the energy position of the hump feature. This anisotropy, likely induced by the presence of the CuO chains, raises serious questions about attempts to quantitatively explain the YBa2Cu3O7-d data from various experiments using models based on a perfectly square lattice.Comment: Phys. Rev. Lett., in press. Revtex, 4 pages, 4 postscript figures embedded in the tex

TcT_c suppression in co-doped striped cuprates

We propose a model that explains the reduction of $T_c$ due to the pinning of stripes by planar impurity co-doping in cuprates. A geometrical argument about the planar fraction of carriers affected by stripe pinning leads to a a linear $T_c$ suppression as a function of impurity concentration $z$. The critical value $z_c$ for the vanishing of superconductivity is shown to scale like $T_c^2$ in the under-doped regime and becomes universal in the optimally- and over-doped regimes. Our theory agrees very well with the experimental data in single- and bi-layer cuprates co-doped with Zn, Li, Co, etc...Comment: 4 pages, 4 figure