Conductance of a molecule with a center of mass motion

We calculate the zero temperature conductance and characteristic correlation functions of a molecule with a center of mass (CM) motion which modulates couplings to the leads. In the first model studied, the CM vibrational mode is simultaneously coupled to the electron density on the molecule. The conductance is suppressed in regimes corresponding to non-integer occupancy of the molecule. In the second model, where the CM mode is not directly coupled to the electron density, the suppression of conductance is related to the dynamic breaking of the inversion symmetry.Comment: to appear in Phys. Rev.

Electronic correlations, magnetism and Hund's rule coupling in the ruthenium perovskites SrRuO3_3 and CaRuO3_3

A comparative density functional plus dynamical mean field theory study of the pseudocubic ruthenate materials CaRuO$_3$ and SrRuO$_3$ is presented. Phase diagrams are determined for both materials as a function of Hubbard repulsion $U$ and Hund's rule coupling $J$. Metallic and insulating phases are found, as are ferromagnetic and paramagnetic states. The locations of the relevant phase boundaries are determined. Based on the computed phase diagrams, Mott-dominated and Hund's dominated regimes of strong correlation are distinguished. Comparison of calculated properties to experiments indicates that the actual materials are in the Hund's coupling dominated region of the phase diagram so can be characterized as Hund's metals, in common with other members of the ruthenate family. Comparison of the phase diagrams for the two materials reveals the role played by rotational and tilt (GdFeO$_3$-type) distortions of the ideal perovskite structure. The presence of magnetism in SrRuO$_3$ and its absence in CaRuO$_3$ despite the larger mass and larger tilt/rotational distortion amplitude of CaRuO$_3$ can be understood in terms of density of states effects in the presence of strong Hund's coupling. Comparison of the calculated low-$T$ properties of CaRuO$_3$ to those of SrRuO$_3$ provides insight into the effects of magnetic order on the properties of a Hund's metal. The study provides a simultaneous description of magnetism and correlations and explicates the roles played by band theory and Hubbard and Hund's interactions

Spin qubits in double quantum dots - entanglement versus the Kondo effect

We investigate the competition between pair entanglement of two spin qubits in double quantum dots attached to leads with various topologies and the separate entanglement of each spin with nearby electrodes. Universal behavior of entanglement is demonstrated in dependence on the mutual interactions between the spin qubits, the coupling to their environment, temperature and magnetic field. As a consequence of quantum phase transition an abrupt switch between fully entangled and unentangled states takes place when the dots are coupled in parallel.Comment: 3 figure

Kondo effect and channel mixing in oscillating molecules

We investigate the electronic transport through a molecule in the Kondo regime. The tunneling between the electrode and the molecule is asymmetrically modulated by the oscillations of the molecule, i.e., if the molecule gets closer to one of the electrodes the tunneling to that electrode will increase while for the other electrode it will decrease. The system is described by a two-channel Anderson model with phonon-assisted hybridization, which is solved with the Wilson numerical renormalization group method. The results for several functional forms of tunneling modulation are presented. For a linearized modulation the Kondo screening of the molecular spin is caused by the even or odd conduction channel. At the critical value of the electron-phonon coupling an unstable two-channel Kondo fixed point is found. For a realistic modulation the spin at the molecular orbital is Kondo screened by the even conduction channel even in the regime of strong coupling. A universal consequence of the electron-phonon coupling is the softening of the phonon mode and the related instability to perturbations that break the left-right symmetry. When the frequency of oscillations decreases below the magnitude of such perturbation, the molecule is abruptly attracted to one of the electrodes. In this regime, the Kondo temperature is enhanced and, simultaneously, the conductance through the molecule is suppressed.Comment: published versio

Conductance of deformable molecules with interaction

Zero temperature linear response conductance of molecules with Coulomb interaction and with various types of phonon modes is analysed together with local occupation, local moment, charge fluctuations and fluctuations of molecular deformation. Deformation fluctuations are quantitatively related to charge fluctuations which exhibit similarity also to static charge susceptibility.Comment: 4 pages, color figure

Impact of electronic correlations on the equation of state and transport in ϵ\epsilon-Fe

We have obtained the equilibrium volumes, bulk moduli, equations of state of the ferromagnetic cubic $\alpha$ and paramagnetic hexagonal $\epsilon$ phases of iron in close agreement with experiment using an ab initio dynamical mean-field theory approach. The local dynamical correlations are shown to be crucial for a successful description of the ground-state properties of paramagnetic $\epsilon$-Fe. Moreover, they enhance the effective mass of the quasiparticles and reduce their lifetimes across the $\alpha \to \epsilon$ transition leading to a step-wise increase of the resistivity, as observed in experiment. The calculated magnitude of the jump is significantly underestimated, which points to non-local correlations. The implications of our results for the superconductivity and non-Fermi-liquid behavior of $\epsilon$-Fe are discussed.Comment: 6 pages, 3 figure

Entanglement and the Kondo effect in double quantum dots

We investigate entanglement between electrons in serially coupled double quantum dots attached to non interacting leads. In addition to local repulsion we consider the influence of capacitive inter-dot interaction. We show how the competition between extended Kondo and local singlet phases determines the ground state and thereby the entanglement.Comment: EPJ Special Topics 200

Optical Response of Sr2_2RuO4_4 Reveals Universal Fermi-liquid Scaling and Quasiparticles Beyond Landau Theory

We report optical measurements demonstrating that the low-energy relaxation rate ($1/\tau$) of the conduction electrons in Sr$_2$RuO$_4$ obeys scaling relations for its frequency ($\omega$) and temperature ($T$) dependence in accordance with Fermi-liquid theory. In the thermal relaxation regime, 1/\tau\propto (\hbar\omega)^2 + (p\pi\kB T)^2 with $p=2$, and $\omega/T$ scaling applies. Many-body electronic structure calculations using dynamical mean-field theory confirm the low-energy Fermi-liquid scaling, and provide quantitative understanding of the deviations from Fermi-liquid behavior at higher energy and temperature. The excess optical spectral weight in this regime provides evidence for strongly dispersing "resilient" quasiparticle excitations above the Fermi energy