相关论文: Quantum interference in coherent tunnelling throug…
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 overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a…
Using exact-diagonalization techniques supplemented by a Dyson equation embedding procedure, the transport properties of multilevel quantum dots are investigated in the Kondo regime. The conductance can be decomposed into the contributions…
We study orbital and spin-orbit proximity effects in graphene adsorbed to the Cu(111) surface by means of density functional theory (DFT). The proximity effects are caused mainly by the hybridization of graphene $\pi$ and copper d orbitals.…
We study quantum transport in HgTe/HgCdTe quantum wells under the condition that the chemical potential is located outside of the bandgap. We first analyze symmetry properties of the effective Bernevig-Hughes-Zhang Hamiltonian and the…
We perform systematic first-principles calculations of the proximity exchange coupling, induced by cobalt (Co) and nickel (Ni) in graphene, via a few (up to three) layers of hexagonal boron nitride (hBN). We find that the induced spin…
The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, and amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully selfconsistent GW approximation.…
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…
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…
A functional heterostructure is central to integrated circuitry in quantum photonics, optoelectronics, neuromorphic computing, spintronics, and straintronics. Recently, heterostructures combining 2D magnets and nonmagnetic transition metal…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
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…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
We report equilibrium and non-equilibrium conductance of terphenyl molecules with different anchoring groups including sulfur and nitrogen atom. The corresponding molecules are terphenyl-dithiols(TPDT) and diamino-terphenyl(DATP). The…
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…
We employ various quantum-mechanical approaches for studying the impact of electric fields on both nonretarded and retarded noncovalent interactions between atoms or molecules. To this end, we apply perturbative and non-perturbative methods…
We look for manifestations of quantum interference effects in the Seebeck coefficient of a molecular junction, when the electronic conductance exhibits pronounced destructive interference features due to the presence of quasi-degenerate…
Ramsey et al. [Nature Phys. 4, 277-281 (2008)] report the observation of quantum interference associated with tunnelling trajectories between states of different total spin length in a dimeric molecular nanomagnet. They argue that the…
Quantum interference is studied in a three-band model of pseudospin-one fermions in the $\alpha-\mathcal{T}_3$ lattice. We derive a general formula for magnetoconductivity that predicts a rich crossover between weak localization (WL) and…
The influence of the interference of electron waves, which were scattered by single impurities, on nonlinear quantum conductance of metallic microconstrictions (as was recently investigated experimentally) is studied theoretically. The…