Non-equilibrium transport response from equilibrium transport theory

We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction molecular orbitals with the shifted Fermi levels of the electrodes, simplifies drastically the calculation of current-voltage characteristics compared to typical non-equilibrium algorithms. We probe that the scheme captures a number of non-trivial transport phenomena such as the negative differential resistance and rectification effects. It applies to those atomic-scale junctions whose relevant states for transport are spatially placed on the contact atoms or near the electrodes.Comment: 5 pages, 4 figures. Accepted in Physical Review

FILOU oscillation code

The present paper provides a description of the oscillation code FILOU, its main features, type of applications it can be used for, and some representative solutions. The code is actively involved in CoRoT/ESTA exercises (this volume) for the preparation for the proper interpretation of space data from the CoRoT mission. Although CoRoT/ESTA exercises have been limited to the oscillations computations for non-rotating models, the main characteristic of FILOU is, however, the computation of radial and non-radial oscillation frequencies in presence of rotation. In particular, FILOU calculates (in a perturbative approach) adiabatic oscillation frequencies corrected for the effects of rotation (up to the second order in the rotation rate) including near degeneracy effects. Furthermore, FILOU works with either a uniform rotation or a radial differential rotation profile (shellular rotation), feature which makes the code singular in the field.Comment: 6 pages, 5 figures. Astrophysics and Space Science (in press

Giant thermopower and figure of merit in single-molecule devices

We present a study of the thermopower $S$ and the dimensionless figure of merit $ZT$ in molecules sandwiched between gold electrodes. We show that for molecules with side groups, the shape of the transmission coefficient can be dramatically modified by Fano resonances near the Fermi energy, which can be tuned to produce huge increases in $S$ and $ZT$. This shows that molecules exhibiting Fano resonances have a high efficiency of thermoelectric cooling which is not present for conventional un-gated molecules with only delocalized states along their backbone.Comment: 4 pages, 4 figure

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

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

Impact of edge shape on the functionalities of graphene-based single-molecule electronics devices

We present an ab-initio analysis of the impact of edge shape and graphene-molecule anchor coupling on the electronic and transport functionalities of graphene-based molecular electronics devices. We analyze how Fano-like resonances, spin filtering and negative differential resistance effects may or may not arise by modifying suitably the edge shapes and the terminating groups of simple organic molecules. We show that the spin filtering effect is a consequence of the magnetic behavior of zigzag-terminated edges, which is enhanced by furnishing these with a wedge shape. The negative differential resistance effect is originated by the presence of two degenerate electronic states localized at each of the atoms coupling the molecule to graphene which are strongly affected by a bias voltage. The effect could thus be tailored by a suitable choice of the molecule and contact atoms if edge shape could be controlled with atomic precision.Comment: 11 pages, 20 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

On the interpretation of echelle diagrams for solar-like oscillations. Effect of centrifugal distortion

This work aims at determining the impact of slow to moderate rotation on the regular patterns often present in solar-like oscillation spectra. We focus on the well-known asteroseismic diagnostic echelle diagrams, examining how rotation may modify the estimates of the large and small spacings, as well as the identification of modes. We illustrate the work with a real case: the solar-like star $\eta$ Bootis. The modeling takes into account rotation effects on the equilibrium models through an effective gravity and on the oscillation frequencies through both perturbative and non-perturbative calculations. We compare the results of both type of calculations in the context of the regular spacings (like the small spacings and the scaled small spacings) and echelle diagrams. We show that for echelle diagrams the perturbative approach remains valid for rotational velocities up to 40-50 km/s. We show that for the rotational velocities measured in solar-like stars, theoretical oscillation frequencies must be corrected up to the second-order in terms of rotation rate, including near degeneracy effects. For rotational velocities of about 16 km/S and higher, diagnostics on large spacings and on modal identification through echelle diagrams can be significantly altered by the presence of the $m\neq0$ components of the rotationally split modes. We found these effects to be detectable in the observed frequency range. Analysis of the effects of rotation on small spacings and scaled small spacings reveals that these can be of the order of, or even larger than surface effects, typically turbulence, microscopic diffusion, etc. Furthermore, we show that scaled spacings are significantly affected by stellar distortion even for small stellar rotational velocities (from 10-15 km/s) and therefore some care must be taken when using them as indicators for probing deep stellar interiors.Comment: 10 pages,5 figures, accepted for publication in ApJ; http://iopscience.iop.org/0004-637X/721/1/537

Structure and electronic properties of molybdenum monoatomic wires encapsulated in carbon nanotubes

Monoatomic chains of molybdenum encapsulated in single walled carbon nanotubes of different chiralities are investigated using density functional theory. We determine the optimal size of the carbon nanotube for encapsulating a single atomic wire, as well as the most stable atomic arrangement adopted by the wire. We also study the transport properties in the ballistic regime by computing the transmission coefficients and tracing them back to electronic conduction channels of the wire and the host. We predict that carbon nanotubes of appropriate radii encapsulating a Mo wire have metallic behavior, even if both the nanotube and the wire are insulators. Therefore, encapsulating Mo wires in CNT is a way to create conductive quasi one-dimensional hybrid nanostructures.Comment: 8 pages, 10 figure