Impact of Fano and Breit-Wigner resonances in the thermoelectric properties of nanoscale junctions

We show that the thermoelectric properties of nanoscale junctions featuring states near the Fermi level strongly depend on the type of resonance generated by such states, which can be either Fano or Breit-Wigner-like. We give general expressions for the thermoelectric coefficients generated by the two types of resonances and calculate the thermoelectric properties of these systems, which encompass most nanoelectronics junctions. We include simulations of real junctions where metalloporphyrin molecules bridge gold electrodes and prove that for some metallic elements the thermoelectric properties show a large variability. We find that the thermopower and figure of merit are largely enhanced when the resonance gets close to the Fermi level and reach values much higher than typical values found in other nanoscale junctions. The specific value and temperature dependence are determined by a series of factors such as the strength of the coupling between the state and other molecular states, the symmetry of the state, the strength of the coupling between the molecule and the leads and the spin filtering behavior of the junction.Comment: 9 pages, 11 figure

Universality in the transport response of molecular wires physisorbed onto graphene electrodes

We analyze the low-voltage transport response of large molecular wires bridging graphene electrodes, where the molecules are physisorbed onto the graphene sheets by planar anchor groups. In our study, the sheets are pulled away to vary the gap length and the relative atomic positions. The molecular wires are also translated in directions parallel and perpendicular to the sheets. We show that the energy position of the Breit-Wigner molecular resonances is universal for a given molecule, in the sense that it is independent of the details of the graphene edges, gaps lengths or of the molecule positions. We discuss the need to converge carefully the k-sampling to provide reasonable values of the conductance.Comment: 6 pages, 6 figure

Entropy Rate of Diffusion Processes on Complex Networks

The concept of entropy rate for a dynamical process on a graph is introduced. We study diffusion processes where the node degrees are used as a local information by the random walkers. We describe analitically and numerically how the degree heterogeneity and correlations affect the diffusion entropy rate. In addition, the entropy rate is used to characterize complex networks from the real world. Our results point out how to design optimal diffusion processes that maximize the entropy for a given network structure, providing a new theoretical tool with applications to social, technological and communication networks.Comment: 4 pages (APS format), 3 figures, 1 tabl

Symmetry-induced interference effects in metalloporphyrin wires

Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and transport properties of a series of metalloporphyrin molecules sandwiched by gold electrodes using a combination of density functional theory and scattering theory. The impact of strong correlations at the central metallic atom is gauged by comparing our results obtained using conventional DFT and DFT+U approaches. The zero bias transport properties may or may not show spin-filtering behavior, depending on the nature of the d state closest to the Fermi energy. The type of d state depends on the metallic atom and gives rise to interference effects that produce different Fano features. The inclusion of the U term opens a gap between the d states and changes qualitatively the conductance and spin-filtering behavior in some of the molecules. We explain the origin of the quantum interference effects found as due to the symmetry-dependent coupling between the d states and other molecular orbitals and propose the use of these systems as nanoscale chemical sensors. We also demonstrate that an adequate treatment of strong correlations is really necessary to correctly describe the transport properties of metalloporphyrins and similar molecular magnets

Effects of Bose-Einstein Condensation on forces among bodies sitting in a boson heat bath

We explore the consequences of Bose-Einstein condensation on two-scalar-exchange mediated forces among bodies that sit in a boson gas. We find that below the condensation temperature the range of the forces becomes infinite while it is finite at temperatures above condensation.Comment: 10 pages, 2 figure

Demographic growth and the distribution of language sizes

It is argued that the present log-normal distribution of language sizes is, to a large extent, a consequence of demographic dynamics within the population of speakers of each language. A two-parameter stochastic multiplicative process is proposed as a model for the population dynamics of individual languages, and applied over a period spanning the last ten centuries. The model disregards language birth and death. A straightforward fitting of the two parameters, which statistically characterize the population growth rate, predicts a distribution of language sizes in excellent agreement with empirical data. Numerical simulations, and the study of the size distribution within language families, validate the assumptions at the basis of the model.Comment: To appear in Int. J. Mod. Phys. C (2008