First-principles calculation of electric field gradients and hyperfine couplings in YBa2Cu3O7

The local electronic structure of YBa₂Cu₃O₇ has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and oxygen sites are determined and compared to previous theoretical calculations and experiments. Spin polarized calculations with different spin multiplicities have enabled a detailed study of the spin density distribution to be made and a simultaneous determination of magnetic hyperfine coupling parameters. The contributions from on-site and transferred hyperfine fields have been disentangled with the conclusion that the transferred spin densities essentially are due to nearest neighbour copper ions only with marginal influence of ions further away. This implies that the variant temperature dependencies of the planar copper and oxygen NMR spin-lattice relaxation rates are only compatible with commensurate antiferromagnetic correlations. The theoretical hyperfine parameters are compared with those derived from experimental data. Received 10 April 2001 and Received in final form 19 June 2001     

Hole doping by Li substitution and antiferromagnetism in YBa Cu O studied by neutron powder diffraction measurements

The magnetic structure of tetragonal insulating YBa₂Cu_3-xLi_xO_y has been studied as a function of x and y. The Néel temperature and the mean ordered magnetic moment on the Cu2 sites were determined by neutron powder diffraction measurements. The decrease of these two parameters as compared to YBa₂Cu₃O₆ is much stronger for lithium than for zinc substitution. The difference is quantitatively explained by the presence of holes created in the CuO₂ planes. These holes arise from the substitution of plane Cu²⁺ by Li⁺. We suggest an explanation why such holes are not seen for the same substitution of plane Cu²⁺ by Li⁺ in orthorhombic superconducting YBa₂Cu_3-xLi_xO _{7 - δ} . Received 31 October 2001 and Received in final form 6 March 2002 Published online 25 June 2002     

Spectral properties of incommensurate charge-density wave systems

The concept of frustrated phase separation is applied to investigate its consequences for the electronic structure of the high T _c cuprates. The resulting incommensurate charge density wave (CDW) scattering is most effective in creating local gaps in k-space when the scattering vector connects states with equal energy. Starting from an open Fermi surface we find that the resulting CDW is oriented along the (10)- and (or) (01)-direction which allows for a purely one-dimensional or a two-dimensional “eggbox type” charge modulation. In both cases the van Hove singularities are substantially enhanced, and the spectral weight of Fermi surface states near the M-points, tends to be suppressed. Remarkably, a leading edge gap arises near these points, which, in the eggbox case, leaves finite arcs of the Fermi surface gapless. We discuss our results with repect to possible consequences for photoemission experiments. Received 14 June 1999     

Ageing, rejuvenation and memory phenomena in a Bi-2212 superconductor showing the paramagnetic Meissner effect

A melt-cast Bi ₂ Sr ₂ CaCu ₂ O ₈ sample showing the paramagnetic Meissner effect (PME) and an ageing phenomenon has been studied by magnetic relaxation and ac-susceptibility experiments. A memory behaviour is observed in the low frequency ac-suscpetibility and in the magnetisation vs. temperature curves measured on heating after certain cooling protocols. It is also found that large enough temperature shifts and positive temperature perturbations cause rejuvenation of the ageing system. All these observations show striking similarities with the ageing behaviour of spin glasses and indicate the existence of a low temperature glassy phase in this PME material. Received 27 February 2001     

Magnetic properties of undoped YBa 2 Cu 3 O 6 + x system

In the present paper, we study the magnetic properties of bilayer cuprate antiferromagnets. In order to evaluate the expressions for spin-wave dispersion, sublattice magnetization, Néel temperature and the magnetic contribution to the specific heat, the double time Green's function technique has been employed in the random phase approximation (RPA). The spin wave dispersion curve for a bilayer antiferromagnetic system is found to consist of one acoustic and one optic branch. The “optical magnon gap” has been attributed solely to the intra-bilayer exchange coupling (J _⊥ ) as its magnitude does not change significantly with the inter-bilayer exchange coupling (J_z). However J_z is essential to obtain the acoustic mode contribution to the magnetization. The numerical calculations show that the Néel temperature (T _N ) of the bilayer antiferromagnetic system increases with the J_z and a small change in J_z gives rise to a large change in the Néel temperature of the system. The magnetic specific heat of the system follows a T² behaviour but in the presence of J_z it varies faster than T². Received 13 July 2000 and Received in final form 14 May 2001     

Extended -wave superconductivity. Flat nodes in the gap and the low-temperature asymptotic properties of high- superconductors

Remarkable anisotropic structures have been recently observed in the order parameter of the underdoped superconductor Bi₂Sr₂CaCu₂O . Such findings are strongly suggestive of deviations from a simple d _{x2 - y2} -wave picture of high- superconductivity, i.e. . In particular, flatter nodes in are observed along the directions in -space, than within this simple model for a d-wave gap. We argue that nonlinear corrections in the -dependence of near the nodes introduce new energy scales, which would lead to deviations in the predicted power-law asymptotic behaviour of several measurable quantities, at low or intermediate temperatures. We evaluate such deviations, either analytically or numerically, within the interlayer pair-tunneling model, and within yet another phenomenological model for a d-wave order parameter. We find that such deviations are expected to be of different sign in the two cases. Moreover, the doping dependence of the flatness of the gap near the nodes is also attributable to Fermi surface effects, in addition to possible screening effects modifying the in-plane pairing kernel, as recently proposed. Received 19 November 1999     

Temperature dependence of the YBa2Cu3O7 energy gap in differently oriented tunnel junctions

We have applied the break-junction technique to highly biepitaxial c-axis oriented YBa₂Cu₃O₇ thin films with T _C (ρ=0) = 91 K. Mechanically adjustable junctions with a good stability and tunneling current favored along the ab-planes have been realized. The conductance characteristics of these junctions show the presence of gap related maxima that move towards zero bias for increasing temperatures. Considering the misorientation angle α≈ 45 ^° ± 5 ^° of the junction, a maximum gap value at the Fermi level Δ ≈ 22 meV is inferred at T = 13 K. The temperature dependence of the gap related structures, shows a quasilinear behavior for T > 0.4 T _C similar to that observed in c-axis oriented, S-I-N type YBa₂Cu₃O₇ planar junctions. Received 20 July 2001     

Charge confinement effect in cuprate superconductors: an explanation for the normal-state resistivity and pseudogap

The fact that the stripe phase and pseudogap in the cuprate superconductors occur in the same doping regime is emphasized. A model based on charge confinement in self-organized nanometer-scale stripe fragments is proposed to understand various generic features of the normal-state energy gap including the magnitude of the gap, its anti-correlation with the superconducting gap, and the d-wave symmetry in its -dependence. This model also provides a basis for understanding other anomalous normal-state properties such as the linear temperature dependence of electrical resistivity. Received 7 December 1998     

Normal and superconducting state in the presence of forward electron-phonon and impurity scattering

By assuming that the superconducting pairing is due to the forward E-P scattering (FEP pairing) it is shown that the critical temperature of clean systems depends linearly on the E-P coupling constant and the isotope effect is very small. Impurities with the pronounced forward scattering (FS impurities) change analytical properties of the quasiparticle Green's function substantially compared to the case of the isotropic scattering. The FS impurities are pair-breaking and affect in the same way s- and d-wave FEP pairing making in the dirty limit.The usual isotropic impurity scattering is pair-weakening for s-wave and pair-breaking for the d-wave FEP pairing. Received 1st July 1998     

Universal scaling properties of extreme type-II superconductors in magnetic fields

Anisotropic Ginzburg-Landau superconductors of extreme type-II are considered in an approximation where magnetic field fluctuations are neglected. A formulation of the scaling properties is presented for the singular part of the free energy density in the presence of a magnetic field. From the existence of a magnetization, a diamagnetic susceptibility and superconductivity we determine the limiting behavior of the scaling function in the vicinity of the zero field transition temperature, where critical fluctuations dominate. Our predictions for the temperature and field dependence of magnetization, magnetic torque and melting line etc., uncover the universal critical properties and provide an extension of hitherto used mean-field treatments. The results are consistent with experimental data. Received: 24 April 1998 / Accepted: 5 May 1998     

Effects of Ca substitution on the phonon anomalies in the Raman scattering of YBa<Subscript>2</Subscript>Cu<Subscript>4</Subscript>O<Subscript>8</Subscript>

We report on the temperature dependence of the frequencies and linewidths in the phonon Raman scattering for Y _1-y Ca y Ba ₂ Cu ₄ O ₈ system ( y = 0 - 0.15). The phonon anomalies above T _c of the frequencies are observed for the out-of-phase O(2)-O(3) A _g and O(4) A _g modes, and these onset temperatures decrease with increasing Ca content. These features are consistent with the spin-gap behaviors associated with Ca doping reported previously. Furthermore, we find that the smaller gap exists near or just above the Ba phonon frequency at in the undoped samples and its energy increases with Ca doping. Received 9 June 1999     

A simple theory for high Δ T c ratio in d-wave superconductors

We investigate a simple explanation for the high maximum gap to T _c ratio found experimentally in high T _c compounds. We ascribe this observation to the lowering of T _c by boson scattering of electrons between parts of the Fermi surface with opposite sign for the order parameter. We study the simplest possible model within this picture. Our quantitative results show that we can account for experiment for a rather small value of the coupling constant, all the other ingredients of our model being already known to exist in these compounds. A striking implication of this theory is the fairly high value of the critical temperature in the absence of boson scattering. Received 12 March 2001 and Received in final form 25 May 2001     

( Sr / Ca ) 14 Cu 24 O 41 spin ladders studied by NMR under pressure

⁶³Cu-NMR measurements have been performed on two-leg hole-doped spin ladders Sr_14-xCa_xCu₂₄O₄₁ single crystals 0 ? x ? 12 at several pressures up to the pressure domain where the stabilization of a superconducting ground state can be achieved. The data reveal a marked decrease of the spin gap derived from Knight shift measurements upon Ca substitution and also under pressure and confirm the onset of low lying spin excitations around P _c as previously reported. The spin gap in Sr ₂ Ca ₁₂ Cu ₂₄ O ₄₁ is strongly reduced above 20 kbar. However, the data of an experiment performed at P = 36 kbar where superconductivity has been detected at 6.7 K by an inductive technique have shown that a significant amount of spin excitations remains gapped at 80 K when superconductivity sets in. The standard relaxation model with two and three-magnon modes explains fairly well the activated relaxation data in the intermediate temperature regime corresponding to gapped spin excitations using the spin gap data derived from Knight shift experiments. The data of Gaussian relaxation rates of heavily doped samples support the limitation of the coherence length at low temperature by the average distance between doped holes. We discuss the interplay between superconductivity and the spin gap and suggest that these new results support the exciting prospect of superconductivity induced by the interladder tunneling of preformed pairs as long as the pressure remains lower than the pressure corresponding to the maximum of the superconducting critical temperature. Received 8 March 2001 and Received in final form 27 July 2001     

Spin susceptibility in small Fermi energy systems: effects of nonmagnetic impurities

In small Fermi energy metals, disorder can deeply modify superconducting state properties leading to a strong suppression of the critical temperature T_c. In this paper, we show that also normal state properties can be seriously influenced by disorder when the Fermi energy E _F is sufficiently small. We calculate the normal state spin susceptibility χ for a narrow band electron-phonon coupled metal as a function of the non-magnetic impurity scattering rate . We find that as soon as is comparable to E _F, χ is strongly reduced with respect to its value in the clean limit. The effects of the electron-phonon interaction including the nonadiabatic corrections are discussed. Our results strongly suggest that the recent finding on irradiated MgB₂ samples can be naturally explained in terms of small E _F values associated with the σ-bands of the boron plane, sustaining therefore the hypothesis that MgB₂ is a nonadiabatic metal. Received 31 July 2002 / Received in final form 21 September 2002 Published online 31 December 2002     

Kosterlitz-Thouless vs. Ginzburg-Landau description of 2D superconducting fluctuations

We evaluate the charge and spin susceptibilities of the 2D attractive Hubbard model and we compare our results with Monte Carlo simulations on the same model. We discuss the possibility to include topological Kosterlitz-Thouless superconducting fluctuations in a standard perturbative approach substituting in the fluctuation propagator the Ginzburg-Landau correlation length with the Kosterlitz-Thouless correlation length. Received 30 June 1999     

Evidence for pseudogap and phase-coherence gap separation by Andreev reflection experiments in Au/ La 2 - x Sr x CuO 4 point-contact junctions

We present new Au/La_2-xSr_xCuO₄ (LSCO) point-contact conductance measures as a function of voltage and temperature in samples with 0.08 ? x ? 0.2. Andreev reflection features disappear at about the bulk T _c , giving no evidence of gap for T > T _c . The fit of the normalized conductance at any T < T _c supports a (s + d)-wave symmetry of the gap, whose dominant low-T s component follows the T _c ( x ) curve in contrast with recent angle-resolved photoemission spectroscopy and quasiparticle tunneling data. These results prove the separation between pseudogap and phase-coherence superconducting gap in LSCO at x 0.2. Received 14 June 2001     

Disorder and superconductivity: a new phase of bi-particle localized states

We study the two-dimensional, disordered, attractive Hubbard model by the projector quantum Monte Carlo method and Bogoliubov-de Gennes mean-field theory. Our results for the ground state show the appearance of a new phase with charge localization in the metallic regime of the non-interacting model. Contrary to the common lore, we demonstrate that mean-field theory fails to predict this phase and is unable to describe the correct physical picture in this regime. Received 2 July 2001     

Size shrinking of composite bosons for increasing density in the BCS to Bose-Einstein crossover

We consider a system of fermions in the continuum case at zero temperature, in the strong-coupling limit of a short-range attraction when composite bosons form as bound-fermion pairs. We examine the density dependence of the size of the composite bosons at leading order in the density (“dilute limit”), and show on general physical grounds that this size should decrease with increasing density, both in three and two dimensions. We then compare with the analytic zero-temperature mean-field solution, which indeed exhibits the size shrinking of the composite bosons both in three and two dimensions. We argue, nonetheless, that the two-dimensional mean-field solution is not consistent with our general result in the “dilute limit”, to the extent that mean field treats the scattering between composite bosons in the Born approximation which is known to break down at low energy in two dimensions. Received 3 June 1999 and Received in final form 29 July 1999     

Influence of inter cell resonant tunneling on the out-of-plane electronic transport behavior in layered high T<Subscript>c</Subscript> cuprates

The influence of inter unit cell resonant tunneling between the copper-oxygen planes on the c-axis electronic conductivity (σ_c) in normal state of optimal doped bilayer high T_c cuprates like Bi₂Sr₂CaCu₂O_8+x is investigated using extended Hubbard Hamiltonian including resonant tunneling term (T₁₂) between the planes in two adjoining cells. The expression for the out-of-plane (c-axis) conductivity is calculated within Kubo formalism and single particle Green's function by employing Green's function equations of motion technique within meanfield approximation. On the basis of numerical computation, it is pointed out that the renormalized c-axis conductivity increases exponentially with the increment in inter cell resonant tunneling. The effect of T₁₂ on renormalized c-axis conductivity is found to be prominent at low temperatures as compared to temperatures above room temperature (~300 °K). The Coulomb correlation suppresses the variation of renormalized c-axis conductivity with temperature, while renormalized c-axis conductivity increases on increasing carrier concentration. These theoretical results are viewed in terms of existing c-axis transport measurements.     

Coexistence of ferromagnetism and superconductivity in Cu-rich lanthanum Cu-oxides

We have measured the zero field and field cooled magnetization of the lightly oxygen doped Cu-rich La₂CuO _{4 + δ} in a wide temperature range (5 K to 350 K). The data together with the evolution of the magnetic hysteresis loop suggest that the ferromagnetism with Curie temperature of 280 K coexists with superconductivity below the transition temperature ∼ 34 K. The coexistence occurs in the hole-rich clusters of size ? 150 nm, which are electronic phase separated from the hole-poor antiferromagnetic background. Received 17 October 2001