Related papers: Conductance of Pd-H nanojunctions
Generating efficient and highly spin-polarized currents through nanoscale junctions is essential in the field of nanoelectronics and spintronics. In this paper, using $ab$ $initio$ electron transport calculations, we predict highly…
Using the Landauer formulation of transport theory and tight binding models of the electronic structure, we study electron transport through atomic wires that form 1D constrictions between pairs of metallic nano-contacts. Our results are…
As the interface between human and machine becomes blurred, hydrogel incorporated electronics and devices have emerged to be a new class of flexible/stretchable electronic and ionic devices due to their extraordinary properties, such as…
We report on the fabrication, transport measurements, and density functional theory (DFT) calculations of atomic size contacts made out of gadolinium (Gd). Gd is known to have local moments mainly associated with $f$ electrons. These…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…
Nanostructured palladium foams offer exciting potential for applications in diverse fields such as catalyst, fuel cell, and particularly hydrogen storage technologies. We have fabricated palladium nanowire foams using a cross-linking and…
Ionic transport in nanopores or nanochannels is key to many cellular processes and is now being explored as a method for DNA/polymer sequencing and detection. Although apparently simple in its scope, the study of ionic dynamics in confined…
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor…
We explore electronic and structural properties of Fm$\overline{3}$m Lu-H-N structures with specific N,H ordering as plausible candidates for near-ambient superconductivity possibly originating from their remarkably narrow hydrogen-based…
We report the evidence of proton incorporations in a newly-discovered cobalt oxyhydrate superconductor. During the hydration process for Na$_{0.32}$CoO$_{2}$ by the direct reaction with water liquid, it was shown that substantial NaOH was…
Point contact spectroscopy on a H2O molecule bridging Pt electrodes reveals a clear crossover between enhancement and reduction of the conductance due to electron-vibration interaction. As single channel models predict such a crossover at…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
Experimental conductance histograms built from several thousand successive breakings of sodium nanowires exhibit peaks up to rather high conductance values (100 x 2e^2/h). In this paper, we present results from a disordered free-electron…
The electron and phonon spectra, as well as the density of electron and phonon states of the stable orthorhombic structure of hydrogen sulfide (SH2) at pressures 100-180 GPa have been calculated. It is found that the set of parallel planes…
The properties of hydrogen at warm dense matter (WDM) conditions are of high importance for the understanding of astrophysical objects and technological applications such as inertial confinement fusion. In this work, we present extensive…
The impact of vacancies on spin-resolved electronic properties of quantum dots (QDs) in phosphorene-based junctions, are investigated numerically. Regardless of the crystal orientation, a phosphorene nanoribbon (PNR) containing a…
In standard molecular junctions, a molecular structure is placed between and connected to metal leads. Understanding how mechanical tuning in such molecular junctions can change heat conductance has interesting applications in nanoscale…
The concept of coherence is one of the fundamental phenomena in electronics and optics. In addition to electron and photon, phonon, is another important energy and information carrier in nature. Without any doubt, exploration of the phonon…
We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…
Electronic conduction at the atomic scale can be described by Landauer's formalism. In single atom point contacts of noble metals like Au and Ag, there is just one channel open between both electrodes and the conductance is very close to…