Related papers: Spin-dependent transport through magnetic nanojunc…
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…
Hexagonal boron nitride ($h$-BN), with its strong in-plane bonding and good lattice match to hcp and fcc metals, offers a promising alternative barrier material for magnetic tunnel junctions (MTJs). Here, we investigate spin-dependent…
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…
Extended Huckel theory (EHT) along with NEGF (Non-equilibrium Green's function formalism) has been used for modeling coherent transport through molecules. Incorporating dephasing has been proposed to theoretically reproduce experimental…
The controllability of charge transport through an organic molecular spin-valve system is theoretically investigated on the basis of a Su-Schrieffer-Heeger model combined with the non-equilibrium Green's function formalism. We show how the…
We present a unified transport theory of hybrid structures, in which a confined normal state ($N$) sample is sandwiched between two leads each of which can be either a ferromagnet ($F$) or a superconductor ($S$) via tunnel barriers. By…
Recently, porphyrin units have been attached to graphene nanoribbons (Por-GNR) enabling a multitude of possible structures. Here we report first principles calculations of two prototypical, experimentally feasible, Por-GNR hybrids, one of…
We study the band structure and transport properties of ferromagnetic tetragonal silicene nanoribbons by using the non-equilibrium Green's function method. The band structure and spin-dependent conductance are discussed under the combined…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
Molecular electronic devices are the upmost destiny of the miniaturization trend of electronic components. Although not yet reproducible on large scale, molecular devices are since recently subject of intense studies both experimentally and…
Magneto-transport properties in closed and open loop structures are carefully reviewed within a tight-binding formalism. A novel mesoscopic phenomenon where a non-vanishing current is observed in a conducting loop upon the application of an…
Many-body transport has emerged as an efficient tool for understanding interaction effects in quantum materials with a multi-band electronic structure. This paper proposes a formula for the two-particle transmission coefficient for…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…
This is an analysis of the itinerant model for antiferromagnetism, in which is included both on-site and inter-site electron correlations. We also consider the band degeneration, which brings into the Hamiltonian the on-site exchange…
Transition-metal dichalcogenides (TMDs) are layered compounds that support many electronic phases, including various charge density waves, superconducting, and Mott insulating states. Their intercalation with magnetic ions introduces…