Related papers: Theoretical Study of Atomic Structure and Elastic …
We studied the formation of Y-junctions for transonic elastic strings. In particular, using the gen-eral solution for these strings, which is described by left- and right-moving modes, we obtained thedynamics of kinks and Y-junctions.…
Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
We have developed a new method to fabricate biepitaxial YBa2Cu3O(7-x) (YBCO) Josephson junctions at the nanoscale, allowing junctions widths down to 100 nm and simultaneously avoiding the typical damage in grain boundary interfaces due to…
The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
Macroscopic-scale nanostructures, situated at the interface of nanostructures and bulk materials, hold significant promise in the realm of thermoelectric materials. Nanostructuring presents a compelling avenue for enhancing material…
We have combined large-scale, $\Gamma$-point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing…
Metal nanowires exhibit a number of interesting properties: their electrical conductance is quantized, their shot-noise is suppressed by the Pauli principle, and they are remarkably strong and stable. We show that many of these properties…
The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the…
This thesis is dedicated to the synthesis, characterization and the study of electrical transport through metal nanowires and nanotubes. The metal nanowires(Ni, Cu) and nanotubes(Cu) are synthesised by electrochemical deposition in…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
A tight binding model for scanning tunneling microscopy images of a molecule adsorbed on a metal surface is described. The model is similar in spirit to that used to analyze conduction along molecular wires connecting two metal leads and…
In the present paper, DFT (Density Functional Theory) based first-principles methods are applied to investigate the mechanical and bonding properties of newly synthesized T2 phase superconductor Ta5GeB2 for the first time. The calculated…
We propose a review of the current knowledge about the synthesis, magnetic properties and applications of magnetic cylindrical nanowires and nanotubes. By "nano" we consider diameters reasonably smaller than a micrometer. At this scale,…
Energetics and quantized conductance in jellium modeled nanowires are investigated using the local density functional based shell correction method, extending our previous study of uniform in shape wires [C. Yannouleas and U. Landman, J.…
The electronic structures of zig-zag and arm-chair single-walled carbon nanotubes interacting with a transitional-metal atomic nanowire of Ni have been determined. The Ni nanowire creates a large electron density of states (DOS)at the Fermi…
We study macroscopic electrical or thermal conductivity of a composite made of straight or coiled nanowires suspended in poorly conducting medium. We assume that volume fraction of the wires is so large that spaces occupied by them overlap,…
The electrical properties of a carbon nanotube depend strongly on its lattice structure as defined by chiral and translational vectors. A toroidal shape for a nanotube allows various twisted structures to exist along the direction of the…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…