Electronic correlations and competing orders in multiorbital dimers: a cluster DMFT study

We investigate the violation of the first Hund's rule in 4$d$ and 5$d$ transition metal oxides that form solids of dimers. Bonding states within these dimers reduce the magnetization of such materials. We parametrize the dimer formation with realistic hopping parameters and find not only regimes, where the system behaves as a Fermi liquid or as a Peierls insulator, but also strongly correlated regions due to Hund's coupling and its competition with the dimer formation. The electronic structure is investigated using the cluster dynamical mean-field theory for a dimer in the two-plane Bethe lattice with two orbitals per site and $3/8$-filling, that is three electrons per dimer. It reveals dimer-antiferromagnetic order of a high-spin (double exchange) state and a low-spin (molecular orbital) state. At the crossover region we observe the suppression of long-range magnetic order, fluctuation enhancement and renormalization of electron masses. At certain interaction strengths the system becomes an incoherent antiferromagnetic metal with well defined local moments.Comment: 11 pages, 10 figure

First-principles studies of water adsorption on graphene: The role of the substrate

We investigate the electronic properties of graphene upon water adsorption and study the influence of the SiO2 substrate in this context using density functional calculations. Perfect suspended graphene is rather insensitive to H2O adsorbates, as doping requires highly oriented H2O clusters. For graphene on a defective SiO2 substrate, we find a strongly different behavior: H2O adsorbates can shift the substrate's impurity bands and change their hybridization with the graphene bands. In this way, H2O can lead to doping of graphene for much lower adsorbate concentrations than for free hanged graphene. The effect depends strongly on the microscopic substrate properties.Comment: 4 pages, 3 figure

Josephson lattice model for phase fluctuations of local pairs in copper-oxide superconductors

We derive an expression for the effective Josephson coupling from the microscopic Hubbard model. It serves as a starting point for the description of phase fluctuations of local Cooper pairs in $d_{x^2-y^2}$-wave superconductors in the framework of an effective $XY$ model of plaquettes, the Josephson lattice. The expression for the effective interaction is derived by means of the local-force theorem, and it depends on local symmetry-broken correlation functions that we obtain using the cluster dynamical mean-field theory. Moreover, we apply the continuum limit to the Josephson lattice to obtain an expression for the gradient term in the Ginzburg-Landau theory and compare predicted London penetration depths and Kosterlitz-Thouless transition temperatures with experimental data for YBa$_2$Cu$_3$O$_{7-x}$.Comment: 13 pages, 13 figure

Valence-band satellite in the ferromagnetic nickel: LDA+DMFT study with exact diagonalization

The valence-band spectrum of the ferromagnetic nickel is calculated using the LDA+DMFT method. The auxiliary impurity model emerging in the course of the calculations is discretized and solved with the exact diagonalization, or, more precisely, with the Lanczos method. Particular emphasis is given to spin dependence of the valence-band satellite that is observed around 6 eV below the Fermi level. The calculated satellite is strongly spin polarized in accord with experimental findings.Comment: REVTeX 4, 8 pages, 5 figure

Orbital magnetic moment and extrinsic spin Hall effect for iron impurity in gold

We report electronic structure calculations of an iron impurity in gold host. The spin, orbital and dipole magnetic moments were investigated using the LDA+$U$ correlated band theory. We show that the {\em around-mean-field}-LDA+$U$ reproduces the XMCD experimental data well and does not lead to formation of a large orbital moment on the Fe atom. Furthermore, exact diagonalization of the multi-orbital Anderson impurity model with the full Coulomb interaction matrix and the spin-orbit coupling is performed in order to estimate the spin Hall angle. The obtained value $\gamma_S \approx 0.025$ suggests that there is no giant extrinsic spin Hall effect due to scattering on iron impurities in gold.Comment: 5 pages, 2 figure