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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…
We have grown single-crystal BiSbTe3 3D TI sample and studied structural, TE as well as pressure dependent magneto-transport properties. Large positive Seebeck coefficient confirmed the p-type nature of BiSbTe3, which is consistent with…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
Highly conductive molecular junctions were formed by direct binding of benzene molecules between two Pt electrodes. Measurements of conductance, isotopic shift in inelastic spectroscopy and shot noise compared with calculations provide…
We study the magnetoelectric and magnetothermal transport properties of noncentrosymmetric metals using semiclassical Boltzmann transport formalism by incorporating the effects of Berry curvature and orbital magnetic moment. These effects…
Time-resolved Faradary rotation experiments have demonstrated coherent transfer of electron spin between CdSe colloidal quantum dots coupled by conjugated molecules. We employ here a Green's function approach, using semi-empirical…
We report the electronic transport properties of a new photo-addressable molecular switch. The switching process relies on a new concept based on linear {\pi}-conjugated dynamic systems, in which the geometry and hence the electronic…
The conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is one of the most researched materials. The 1980s bipolaron model remains the dominant interpretation of the electronic structure of PEDOT. Recent theoretical studies have…
We examine an effect of acoustic phonon scattering on an electric conductivity of single-component molecular conductor [Pd(dddt)$_2$] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) with a half-filled band by applying the previous…
The electrical conductance and RHEED intensities as a function of the coverage have been measured during Pb depositions at 105 K on Si(111)-(6x6)Au with up to 4.2 ML of annealed Pb. The experiments show the strong influence of used…
Layered platinum tellurium (PtTe2) was recently synthesized with controllable layer numbers down to a monolayer limit. Using ab initio calculations based on anisotropic Midgal-Eliashberg formalism, we show that by rubidium (Rb)…
A theory of electrical transport through molecular wires is used to estimate the electronic factor in the intramolecular electron transfer (ET) in porphyrin-nitrobenzene supermolecules, and to analyze its structure. The chosen molecules…
Spiroborate anions based inorganic electrolytes and ionic liquids (ILs) have fascinating electrochemical and tribological properties, and have received widespread attention in industrial applications. Molecular chiralities of spiroborate…
We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…
We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of…
Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state approach, we explain current-voltage (IV) measurements of four pyridine-Au and amine-Au linked molecular junctions with quantitative accuracy.…
Motivated by the experimental detection of superconductivity in the low-carrier density half-Heusler compound YPtBi, we study the pairing instabilities of three-dimensional strongly spin-orbit coupled semimetals with a quadratic band…
Theoretical investigation of structural, elastic, electronic and bonding properties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have been performed using first principles calculations based on the density functional theory…
The magnetic and transport properties of the metal phthalocyanine (MPc) and F$_{16}$MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S-Au wires are investigated by density functional theory within…
Natural abundance of sodium and its similar behavior to lithium triggered recent extensive studies of cost-effective sodium-ion batteries (SIBs) for large-scale energy storage systems. A challenge is to develop electrode materials with a…