Large oxygen-isotope effect in Sr_{0.4}K_{0.6}BiO_{3}: Evidence for phonon-mediated superconductivity

Oxygen-isotope effect has been investigated in a recently discovered superconductor Sr_{0.4}K_{0.6}BiO_{3}. This compound has a distorted perovskite structure and becomes superconducting at about 12 K. Upon replacing ^{16}O with ^{18}O by 60-80%, the T_c of the sample is shifted down by 0.32-0.50 K, corresponding to an isotope exponent of alpha_{O} = 0.40(5). This isotope exponent is very close to that for a similar bismuthate superconductor Ba_{1-x}K_{x}BiO_{3} with T_c = 30 K. The very distinctive doping and T_c dependencies of alpha_{O} observed in bismuthates and cuprates suggest that bismuthates should belong to conventional phonon-mediated superconductors while cuprates might be unconventional supercondutors.Comment: 9 pages, 5 figure

Photoemission and band-calculation studies of the charge-density wave in CuV2S4

We have studied the electronic structure and its changes across the charge-density-wave (CDW) transition in spinel-type CuV2S4 by photoemission spectroscopy and first-principles band-structure calculations. The photoemission spectra show pseudogap-like behavior and the gap size is estimated to be ~90 meV. The large energy scale of the pseudogap compared to the transition temperature and its anomalous temperature dependence implies that the involved interaction is in the strong-coupling regime. The calculated electronic susceptibility χ(q) shows a small peak at q≃11/40[110], which is consistent with the observed wave vector q≃¼[110] characterizing the CDW. This result suggests that Fermi surface nesting is at least partly responsible for the CDW formatio

The Field Perturbation Theory of the Double Correlated Phase in High Temperature Superconductors

The Double-Correlated phase in HTSC, and its treatment by field perturbation theory, is established. In particular, we define the ground state, the quasi-particle excitations, and construct an appropriate field. We also derive the unperturbed Hamiltonian, and the propagators for the unperturbed state. Then we discuss the perturbation Hamiltonian, and show that the Hartree diagram is significant for both the pseudogap and the superconductive order parameter, and suggest that it yields the major contribution to these parameters.Comment: 23 pages Of MSWord in PDF format, 1 figur

Weak antiferromagnetism due to Dzyaloshinskii-Moriya interaction in Ba3_3Cu2_2O4_4Cl2_2

The antiferromagnetic insulating cuprate Ba$_3$Cu$_2$O$_4$Cl$_2$ contains folded CuO$_2$ chains with four magnetic copper ions ($S=1/2$) per unit cell. An underlying multiorbital Hubbard model is formulated and the superexchange theory is developed to derive an effective spin Hamiltonian for this cuprate. The resulting spin Hamiltonian involves a Dzyaloshinskii-Moriya term and a more weak symmetric anisotropic exchange term besides the isotropic exchange interaction. The corresponding Dzyaloshinskii-Moriya vectors of each magnetic Cu-Cu bond in the chain reveal a well defined spatial order. Both, the superexchange theory and the complementary group theoretical consideration, lead to the same conclusion on the character of this order. The analysis of the ground-state magnetic properties of the derived model leads to the prediction of an additional noncollinear modulation of the antiferromagnetic structure. This weak antiferromagnetism is restricted to one of the Cu sublattices.Comment: 13 pages, 1 table, 4 figure

BCS theory for s+g-wave superconductivity borocarbides Y(Lu)Ni2_2B2_2C

The s+g mixed gap function \Delta_k=\Delta {[(1-x)-x\sin^4\theta\cos4\phi]} (x: weight of g-wave component) has been studied within BCS theory. By suitable consideration of the pairing interaction, we have confirmed that the coexistence of s- and g-wave, as well as the state with equal s and g amplitudes (i.e., x=1/2) may be stable. This provides the semi-phenomenological theory for the s+g-wave superconductivity with point nodes which has been observed experimentally in borocarbides YNi_2B_2C and possibly in LuNi_2B_2C.Comment: 5 pages, 3 figure

Ab Initio Evidence for the Formation of Impurity d(3z^2-r^2) Holes in Doped La_{2-x}Sr_xCuO_4

Using the spin unrestricted Becke-3-Lee-Yang-Parr density functional, we computed the electronic structure of explicitly doped La_{2-x}Sr_xCuO_4 (x = 0.125, 0.25, and 0.5). At each doping level, an impurity hole band is formed within the undoped insulating gap. This band is well-localized to CuO_6 octahedra adjacent to the Sr impurities. The nature of the impurity hole is A_{1g} in symmetry, formed primarily from the z^2 orbital on the Cu and p_z orbitals on the apical O's. There is a strong triplet coupling of this hole with the intrinsic B_{1g} Cu x^2-y^2/O1 p_{sigma} hole on the same site. Optimization of the c coordinate of the apical O's in the doped CuO_6 octahedron lead to an asymmetric anti-Jahn-Teller distortion of the O2 atoms toward the central Cu. In particular, the O2 atom between the Cu and Sr is displaced 0.26 A while the O2 atom between the Cu and La is displaced 0.10 A. Contrary to expectations, investigation of a 0.1 A enhanced Jahn-Teller distortion of this octahedron does not force formation of an x^2-y^2 hole, but instead leads to migration of the z^2 hole to the four other CuO_6 octahedra surrounding the Sr impurity. This latter observation offers a simple explanation for the bifurcation of the Sr-O2 distance revealed in x-ray absorption fine structure data.Comment: Submitted to Phys. Rev. B. See http://www.firstprinciples.com for more informatio

Superconductivity and Electronic Structure of Perovskite MgCNi3

The electronic structure, stability, electron phonon coupling and superconductivity of the non-oxide perovskite MgCNi$_3$ are studied using density functional calculations. The band structure is dominated by a Ni $d$ derived density of states peak just below the Fermi energy, which leads to a moderate Stoner enhancement, placing MgCNi$_3$ in the range where spin fluctuations may noticeably affect transport, specific heat and superconductivity, providing a mechanism for reconciling various measures of the coupling $\lambda$. Strong electron phonon interactions are found for the octahedral rotation mode and may exist for other bond angle bending modes. The Fermi surface contains nearly cancelling hole and electron sheets that give unusual behavior of transport quantities particularly the thermopower. The results are discussed in relation to the superconductivity of MgCNi$_3$.Comment: 4 pages, RevTex, 5 ps figure

Non-cubic layered structure of Ba(1-x)K(x)BiO3 superconductor

Bismuthate superconductor Ba(1-x)K(x)BiO3 (x=0.27-0.49, Tc=25-32K) grown by an electrolysis technique was studied by electron diffraction and high-resolution electron microscopy. The crystalline structure thereof has been found to be non-cubic, of the layered nature, and non-centrosymmetric, with the lattice parameters a ~ ap, c ~ 2ap (ap is a simple cubic perovskite cell parameter) containing an ordered arrangement of barium and potassium. The evidence for the layered nature of the bismuthate superconductor removes the principal crystallographic contradiction between bismuthate and cuprate high-Tc superconductors.Comment: 4 pages, 3 figures, to be published in Physical Review B as a Rapid Communicatio

Anomalous spectral weight in photoemission spectra of the hole doped Haldane chain Y2-xSrxBaNiO5

In this paper, we present photoemission experiments on the hole doped Haldane chain compound $Y_{2-x}Sr_xBaNiO_5$. By using the photon energy dependence of the photoemission cross section, we identified the symmetry of the first ionisation states (d type). Hole doping in this system leads to a significant increase in the spectral weight at the top of the valence band without any change in the vicinity of the Fermi energy. This behavior, not observed in other charge transfer oxides at low doping level, could result from the inhomogeneous character of the doped system and from a Ni 3d-O 2p hybridization enhancement due to the shortening of the relevant Ni-O distance in the localized hole-doped regions.Comment: 5 pages, 4 figure

Electronic structure of NiS_{1-x}Se_x

We investigate the electronic structure of the metallic NiS$_{1-x}$Se$_x$ system using various electron spectroscopic techniques. The band structure results do not describe the details of the spectral features in the experimental spectrum, even for this paramagnetic metallic phase. However, a parameterized many-body multi-band model is found to be successful in describing the Ni~2$p$ core level and valence band, within the same model. The asymmetric line shape as well as the weak intensity feature in the Ni~2$p$ core level spectrum has been ascribed to extrinsic loss processes in the system. The presence of satellite features in the valence band spectrum shows the existence of the lower Hubbard band, deep inside the $pd$ metallic regime, consistent with the predictions of the dynamical mean field theory.Comment: To be published in Physical Review B, 18 pages and 5 figure