Correlation and surface effects in Vanadium Oxides

Recent photoemission experiments have shown strong surface modifications in the spectra from vanadium oxides as (V,Cr)_2O_3 or (Sr,Ca)VO_3. The effective mass is enhanced at the surface and the coherent part of the surface spectrum is narrowed as compared to the bulk. The quasiparticle weight is more sensitive at the surface than in the bulk against bandwidth variations. We investigate these effects theoretically considering the single-band Hubbard model for a film geometry. A simplified dynamical mean-field scheme is used to calculate the main features of the interacting layer-dependent spectral function. It turns out that the experimentally confirmed effects are inherent properties of a system of strongly correlated electrons. The reduction of the weight and the variance of the coherent part of the surface spectrum can be traced back to the reduced surface coordination number. Surface correlation effects can be strongly amplified by changes of the hopping integrals at the surface.Comment: to appear in PRB; 8 pages, 6 figure

Mott transition in one dimension: Benchmarking dynamical cluster approaches

The variational cluster approach (VCA) is applied to the one-dimensional Hubbard model at zero temperature using clusters (chains) of up to ten sites with full diagonalization and the Lanczos method as cluster solver. Within the framework of the self-energy-functional theory (SFT), different cluster reference systems with and without bath degrees of freedom, in different topologies and with different sets of variational parameters are considered. Static and one-particle dynamical quantities are calculated for half-filling as a function of U as well as for fixed U as a function of the chemical potential to study the interaction- and filling-dependent metal-insulator (Mott) transition. The recently developed Q-matrix technique is used to compute the SFT grand potential. For benchmarking purposes we compare the VCA results with exact results available from the Bethe ansatz, with essentially exact dynamical DMRG data, with (cellular) dynamical mean-field theory and full diagonalization of isolated Hubbard chains. Several issues are discussed including convergence of the results with cluster size, the ability of cluster approaches to access the critical regime of the Mott transition, efficiency in the optimization of correlated-site vs. bath-site parameters and of multi-dimensional parameter optimization. We also study the role of bath sites for the description of excitation properties and as charge reservoirs for the description of filling dependencies. The VCA turns out to be a computationally cheap method which is competitive with established cluster approaches.Comment: 19 pages, 19 figures, v3 with minor corrections, extended discussio

Surface metal-insulator transition in the Hubbard model

The correlation-driven metal-insulator (Mott) transition at a solid surface is studied within the Hubbard model for a semi-infinite lattice by means of the dynamical mean-field theory. The transition takes place at a unique critical strength of the interaction. Depending on the surface geometry, the interaction strength and the wave vector, we find one-electron excitations in the coherent part of the surface-projected metallic spectrum which are confined to two dimensions.Comment: LaTeX, 9 pages, 5 eps figures included, Phys. Rev. B (in press

Mott transitions in correlated electron systems with orbital degrees of freedom

Mott metal-insulator transitions in an M-fold orbitally degenerate Hubbard model are studied by means of a generalization of the linearized dynamical mean-field theory. The method allows for an efficient and reliable determination of the critical interaction U_c for any integer filling n and different M at zero temperature. For half-filling a linear dependence of U_c on M is found. Inclusion of the (full) Hund's rule exchange J results in a strong reduction of U_c. The transition turns out to change qualitatively from continuous for J=0 to discontinuous for any finite J

Quantum Monte Carlo calculation of the finite temperature Mott-Hubbard transition

We present clear numerical evidence for the coexistence of metallic and insulating dynamical mean field theory(DMFT) solutions in a half-filled single-band Hubbard model with bare semicircular density of states at finite temperatures. Quantum Monte Carlo(QMC) method is used to solve the DMFT equations. We discuss important technical aspects of the DMFT-QMC which need to be taken into account in order to obtain the reliable results near the coexistence region. Among them are the critical slowing down of the iterative solutions near phase boundaries, the convergence criteria for the DMFT iterations, the interpolation of the discretized Green's function and the reduction of QMC statistical and systematic errors. Comparison of our results with those of other numerical methods is presented in a phase diagram.Comment: 4 pages, 5 figure

Influence of Spin Wave Excitations on the Ferromagnetic Phase Diagram in the Hubbard-Model

The subject of the present paper is the theoretical description of collective electronic excitations, i.e. spin waves, in the Hubbard-model. Starting with the widely used Random-Phase-Approximation, which combines Hartree-Fock theory with the summation of the two-particle ladder, we extend the theory to a more sophisticated single particle approximation, namely the Spectral-Density-Ansatz. Doing so we have to introduce a `screened` Coulomb-interaction rather than the bare Hubbard-interaction in order to obtain physically reasonable spinwave dispersions. The discussion following the technical procedure shows that comparison of standard RPA with our new approximation reduces the occurrence of a ferromagnetic phase further with respect to the phase-diagrams delivered by the single particle theories.Comment: 8 pages, 9 figures, RevTex4, accepted for publication in Phys. Rev.

Sliding wear investigation of suspension sprayed WC-Co nanocomposite coatings.

Sliding wear evaluation of nanostructured coatings deposited by Suspension High Velocity Oxy-Fuel (S-HVOF) and conventional HVOF (Jet Kote (HVOF-JK) and JP5000 (HVOF-JP)) spraying were evaluated. S-HVOF coatings were nanostructured and deposited via an aqueous based suspension of the WC-Co powder, using modified HVOF (TopGun) spraying. Microstructural evaluations of these hardmetal coatings included X-ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) equipped with Energy Dispersive X-ray Spectroscopy (EDX). Sliding wear tests on coatings were conducted using a ball-on-flat test rig against steel, silicon nitride (Si3N4) ceramic and WC-6Co balls. Results indicated that nanosized particles inherited from the starting powder in S-HVOF spraying were retained in the resulting coatings. Significant changes in the chemical and phase composition were observed in the S-HVOF coatings. Despite decarburization, the hardness and sliding wear resistance of the S-HVOF coatings was comparable to the HVOF-JK and HVOF-JP coatings. The sliding wear performance was dependent on the ball-coating test couple. In general a higher ball wear rate was observed with lower coating wear rate. Comparison of the total (ball and coating) wear rate indicated that for steel and ceramic balls, HVOF-JP coatings performed the best followed by the S-HVOF and HVOF-JK coatings. For the WC-Co ball tests, average performance of S-HVOF was better than that of HVOF-JK and HVOF-JP coatings. Changes in sliding wear behavior were attributed to the support of metal matrix due to relatively higher tungsten content, and uniform distribution of nanoparticles in the S-HVOF coating microstructure. The presence of tribofilm was also observed for all test couples

Fictive Impurity Models: an Alternative Formulation of the Cluster Dynamical Mean Field Method

"Cluster" extensions of the dynamical mean field method to include longer range correlations are discussed. It is argued that the clusters arising in these methods are naturally interpreted not as actual subunits of a physical lattice but as algorithms for computing coefficients in an orthogonal function expansion of the momentum dependence of the electronic self-energy. The difficulties with causality which have been found to plague cluster dynamical mean field methods are shown to be related to the "ringing" phenomenon familiar from Fourier analysis. The analogy is used to motivate proposals for simple filtering methods to circumvent them. The formalism is tested by comparison to low order perturbative calculations and self consistent solutions

Kondo screening and exhaustion in the periodic Anderson model

We investigate the paramagnetic periodic Anderson model using the dynamical mean-field theory in combination with the modified perturbation theory which interpolates between the weak and strong coupling limits. For the symmetric PAM, the ground state is always a singlet state. However, as function of the hybridization strength, a crossover from collective to local Kondo screening is found. Reducing the number of conduction electrons, the local Kondo singlets remain stable. The unpaired f-electrons dominate the physics of the system. For very low conduction electron densities, a large increase of the effective mass of the quasiparticles is visible, which is interpreted as the approach of the Mott-Hubbard transition.Comment: 10 pages, 8 figures, accepted by Phys. Rev.

Dynamical mean-field study of ferromagnetism in the periodic Anderson model

The ferromagnetic phase diagram of the periodic Anderson model is calculated using dynamical mean-field theory in combination with the modified perturbation theory. Concentrating on the intermediate valence regime, the phase boundaries are established as function of the total electron density, the position of the atomic level and the hybridization strength. The main contribution to the magnetic moment stems from the f-electrons. The conduction band polarization is, depending on the system parameters either parallel or antiparallel to the f-magnetization. By investigating the densities of states, one observes that the change of sign of the conduction band polarization is closely connected to the hybridization gap, which is only apparent in the case of almost complete polarization of the f-electrons. Finite-temperature calculations are also performed, the Curie temperature as function of electron density and f-level position are determined. In the intermediate-valence regime, the phase transitions are found to be of second order.Comment: 12 pages, 11 figures, accepted by Phys. Rev.