Ab initio simulations of liquid systems: Concentration dependence of the electric conductivity of NaSn alloys

Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80% sodium) are studied using density functional calculations combined with molecular dynamics(Car-Parrinello method). The frequency-dependent electric conductivities for the systems are calculated by means of the Kubo-Greenwood formula. The extrapolated DC conductivities are in good agreement with the experimental data and reproduce the strong variation with the concentration. The maximum of conductivity is obtained, in agreement with experiment, near the equimolar composition. The strong variation of conductivity, ranging from almost semiconducting up to metallic behaviour, can be understood by an analysis of the densities-of-states.Comment: LaTex 6 pages and 2 figures, to appear in J.Phys. Cond. Ma

Tubular structures of GaS

In this Brief Report we demonstrate, using density-functional tight-binding theory, that gallium sulfide (GaS) tubular nanostructures are stable and energetically viable. The GaS-based nanotubes have a semiconducting direct gap which grows towards the value of two-dimensional hexagonal GaS sheet and is in contrast to carbon nanotubes largely independent of chirality. We further report on the mechanical properties of the GaS-based nanotubes

Thermodynamics of Thermoelectric Phenomena and Applications

Fifty years ago, the optimization of thermoelectric devices was analyzed by considering the relation between optimal performances and local entropy production. Entropy is produced by the irreversible processes in thermoelectric devices. If these processes could be eliminated, entropy production would be reduced to zero, and the limiting Carnot efficiency or coefficient of performance would be obtained. In the present review, we start with some fundamental thermodynamic considerations relevant for thermoelectrics. Based on a historical overview, we reconsider the interrelation between optimal performances and local entropy production by using the compatibility approach together with the thermodynamic arguments. Using the relative current density and the thermoelectric potential, we show that minimum entropy production can be obtained when the thermoelectric potential is a specific, optimal value

Gravity-Induced Shape Transformations of Vesicles

We theoretically study the behavior of vesicles filled with a liquid of higher density than the surrounding medium, a technique frequently used in experiments. In the presence of gravity, these vesicles sink to the bottom of the container, and eventually adhere even on non - attractive substrates. The strong size-dependence of the gravitational energy makes large parts of the phase diagram accessible to experiments even for small density differences. For relatively large volume, non-axisymmetric bound shapes are explicitly calculated and shown to be stable. Osmotic deflation of such a vesicle leads back to axisymmetric shapes, and, finally, to a collapsed state of the vesicle.Comment: 11 pages, RevTeX, 3 Postscript figures uuencode

Mapping vesicle shapes into the phase diagram: A comparison of experiment and theory

Phase-contrast microscopy is used to monitor the shapes of micron-scale fluid-phase phospholipid-bilayer vesicles in aqueous solution. At fixed temperature, each vesicle undergoes thermal shape fluctuations. We are able experimentally to characterize the thermal shape ensemble by digitizing the vesicle outline in real time and storing the time-sequence of images. Analysis of this ensemble using the area-difference-elasticity (ADE) model of vesicle shapes allows us to associate (map) each time-sequence to a point in the zero-temperature (shape) phase diagram. Changing the laboratory temperature modifies the control parameters (area, volume, etc.) of each vesicle, so it sweeps out a trajectory across the theoretical phase diagram. It is a nontrivial test of the ADE model to check that these trajectories remain confined to regions of the phase diagram where the corresponding shapes are locally stable. In particular, we study the thermal trajectories of three prolate vesicles which, upon heating, experienced a mechanical instability leading to budding. We verify that the position of the observed instability and the geometry of the budded shape are in reasonable accord with the theoretical predictions. The inability of previous experiments to detect the ``hidden'' control parameters (relaxed area difference and spontaneous curvature) make this the first direct quantitative confrontation between vesicle-shape theory and experiment.Comment: submitted to PRE, LaTeX, 26 pages, 11 ps-fi

Electronic transport properties through thiophenes on switchable domains

The electronic transport of electrons and holes through stacks of $\alpha$,\ome ga-dicyano-$\beta$,$\beta$'-dibutyl- quaterthiophene (DCNDBQT) as part of a nov el organic ferroic field-effect transistor (OFFET) is investigated. The novel ap plication of a ferroelectric instead of a dielectric substrate provides the poss ibility to switch bit-wise the ferroelectric domains and to employ the polarizat ion of these domains as a gate field in an organic semiconductor. A device conta ining very thin DCNDBQT films of around 20 nm thickness is intended to be suitab le for logical as well as optical applications. We investigate the device proper ties with the help of a phenomenological model called multilayer organic light-e mitting diodes (MOLED), which was extended to transverse fields. The results sho wed, that space charge and image charge effects play a crucial role in these org anic devices

Giant vesicles at the prolate-oblate transition: A macroscopic bistable system

Giant phospholipid vesicles are shown to exhibit thermally activated transitions between a prolate and an oblate shape on a time scale of several seconds. From the fluctuating contour of such a vesicle we extract ellipticity as an effective reaction coordinate whose temporal probability distribution is bimodal. We then reconstruct the effective potential from which we derive an activation energy of the order of $k_BT$ in agreement with theoretical calculations. The dynamics of this transition is well described within a Kramers model of overdamped diffusion in a bistable potential. Thus, this system can serve as a model for macroscopic bistability.Comment: 10 pages, LaTeX, epsfig, 4 eps figures included, to appear in Europhys. Let