Related papers: Quantum interference effects in electron transport…
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…
We report on the single-molecule electronic and thermoelectric properties of strategically chosen anthracene-based molecules with anchor groups capable of binding to noble metal substrates, such as gold and platinum. Specifically, we study…
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…
Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requiring the inclusion of lattice anharmonicity and nuclear…
We have investigated the electron correlation effect on the electronic structures and transport properties of the iron-based superconductors using the density functional theory (DFT) and dynamical mean field theory (DMFT). By considering…
We employ dynamical mean-field theory (DMFT) combined with density functional theory (DFT) and the non-equilibrium Green's function technique to investigate the steady-state transport properties of an Fe/MgO/Fe magnetic tunnel junction…
We present a large-N theory for the differential conductance, dI/dV, in Kondo systems measured via scanning tunneling spectroscopy. We demonstrate that quantum interference between tunneling processes into the conduction band and into the…
We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized with p-polyphenyl and polyacene groups of increasing length. Our nearest-neighbor tight-binding calculations…
We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…
We investigate the stability of destructive quantum interference (DQI) in electron transport through graphene nanostructures connected to source and drain electrodes. The fingerprint of DQI is the presence of an antiresonance in the…
Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
We perform electronic structure and quantum transport studies of dangling bond loops created on H-passivated Si(100) surfaces and connected to carbon nanoribbon leads. We model loops with straight and zigzag topologies as well as with…
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
Quantum size effects in armchair graphene nano-ribbons (AGNR) with hydrogen termination are investigated via density functional theory (DFT) in Kohn-Sham formulation. "Selection rules" will be formulated, that allow to extract…
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…
Based on the self-consistent $T$-matrix approximation, the quantum interference (QI) effect is studied with the diagrammatic technique in weakly-disordered two-dimensional crystals with nearly half-filled bands. In addition to the usual…
Electron transport properties of a biphenyl molecule are studied based on the Green's function formalism. The molecule is sandwiched between two metallic electrodes, where each benzene ring is threaded by a magnetic flux $\phi$. The results…
We study quantum interference effects due to electron motion on the Kagom\'e lattice in a perpendicular magnetic field. These effects arise from the interference between phase factors associated with different electron closed-paths. From…
Spin-dependent electronic transport through a quantum dot side-coupled to two quantum dots and attached to ferromagnetic leads with collinear (parallel and antiparallel) magnetizations is analyzed theoretically. The intra-dot Coulomb…