Related papers: Inelastic transport theory from first-principles: …
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
By employing a real-space formulation of the Kubo-Greenwood equation based on a Green's function embedding technique combined with the fully relativistic spin-polarized Korringa-Kohn-Rostoker method a detailed investigation of the…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
We present a microscopic theory of single-electron tunneling through metallic nanoparticles connected to the electrodes through molecular bridges. It combines the theory of electron transport through molecular junctions with the description…
We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a…
We present atomistic simulations of conductive bridging random access memory (CBRAM) cells from first-principles combining density-functional theory and the Non-equilibrium Green's Function formalism. Realistic device structures with an…
We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the 'ab initio' screened Korringa-Kohn-Rostoker Green's function…
We study the effect of electron-vibron interactions on the inelastic transport properties of single-molecule nanojunctions. We use the non-equilibrium Green's functions technique and a model Hamiltonian to calculate the effects of…
We calculate the nonequilibrium conductance through a molecule or a quantum dot in which the occupation of the relevant electronic level is coupled with intensity $\lambda$ to a phonon mode, and also to two conducting leads. The system is…
Metallic nanostructures (the nanofilms and nanowires) are widely used in electronic devices, and their thermal transport properties are crucial for heat dissipation. However, there are still gaps in understanding thermal transport in…
A first-principle model is proposed to study the electrostatic properties of a double-gated silicon slab of nano scale in the framework of density functional theory. The applied gate voltage is approximated as a variation of the…
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…
We study inelastic effects on the electronic current noise in molecular junctions, due to the coupling between transport electrons and vibrational degrees of freedom. Using a full counting statistics approach based on the generalized…
Based on the matrix Green's function method combined with hybrid tight-binding / density functional theory, we calculate the conductances of a series of gold-dithiol molecule-gold junctions including benzenedithiol (BDT),…
In a recent paper Liang {\it et al.} [Nature {\bf 411}, 665 (2001)] showed experimentally, that metallic nanotubes, strongly coupled to external electrodes, may act as coherent molecular waveguides for electronic transport. The experimental…
Phonon-phonon interaction is systematically studied by nonequilibrium Green's function (NEGF) formulism in momentum space at finite temperatures. Within the quasi-particle approximation, phonon frequency shift and lifetime are obtained from…
This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…
We consider a quantum dot, affected by a local vibrational mode and contacted to macroscopic leads, in the non-equilibrium steady-state regime. We apply a variational Lang-Firsov transformation and solve the equations of motion of the Green…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
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…