相关论文: Dynamical Mean-Field Theory for Molecular Electron…

The finite temperature dynamical response function including the dynamical local field is derived within a quasiparticle picture for interacting one-, two- and three dimensional Fermi systems. The correlations are assumed to be given by a…

We solve the attractive Hubbard model for arbitrary interaction strengths within dynamical mean-field theory. We compute the transition temperature for superconductivity and analyze electron pairing in the normal phase. The normal state is…

Thermal conductivity measurements can provide key and experimentally verifiable insight into the electronic transport of unconventional superconductors. In this work, electronic thermal transport of two-dimensional tight-binding metallic…

Recently, different experiments on the transport through atomic-sized contacts made of ferromagnetic materials have produced contradictory results. In particular, several groups have reported the observation of half-integer conductance…

Classical and quantum dynamics are important limits for the understanding of the transport characteristics of interacting electrons in nanodevices. Here we apply an intermediate semiclassical approach to investigate the dynamics of two…

We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the…

The electronic structure and lattice vibrational frequencies of the newly discovered superconductors, LiFeAs and NaFeAs, are calculated within density functional theory. We show that in the vicinity of the Fermi energy, the density of…

The total and magnetically resolved Compton profiles are analyzed within the combined density functional and dynamical mean field theory for the transition metal elements Fe and Ni. A rather good agreement between the measured and computed…

The electronic structure of the VAs compound in the zinc-blende structure is investigated using a combined density-functional and dynamical mean-field theory approach. Contrary to predictions of a ferromagnetic semiconducting ground state…

A summary is given of a talk on the physics and technology of hybrid metallic nanostructures, with a view to metallic nanoelectronics. In the beginning of the talk it was noted that the majority of the presentations at the conference were…

The "density-density" correlation function of conduction electrons in metal is investigated. It is shown, that the asymptotic behaviour of the CF depends on the shape and the local geometry of the Fermi surface. In particular, the exponent…

Accurate prediction of electron transport coefficients is crucial for understanding warm dense matter. Utilizing the density functional theory (DFT) with the Kubo-Greenwood formula is widely used to evaluate the electrical and thermal…

We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3\AA) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the…

We mimic nanorod-based transparent electrodes as random resistor networks (RRN) produced by the homogeneous, isotropic, and random deposition of conductive zero-width sticks onto an insulating substrate. We suppose that the number density…

Electrical conductance through various nanocontacts between gold electrodes is studied by using the density functional theory, scalar-relativistic pseudopotentials, generalized gradient approximation for the exchange-correlation energy and…

We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…

Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory…

We examine the nanoscale behavior of an equilibrium three-phase contact line in the presence of long-ranged intermolecular forces by employing a statistical mechanics of fluids approach, namely density functional theory (DFT) together with…

Many of the fascinating and unconventional properties of several transition-metal compounds with partially filled d-shells are due to strong electronic correlations. While local correlations are in principle treated exactly within the frame…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…