Related papers: Electron transport through Al-ZnO-Al: an {\it ab i…
A first principle theory of charge transport in spatially inhomogeneous quantum systems composed of any finite number of particles and subject to weak electro-magnetic fields is developed. Simple analytical expressions for the linear…
Electron transport studies for AlGaN/GaN two-dimensional electron gases is presented. Novel defects in the III-V nitrides are treated theoretically for two-dimensional transport. Theory of electron scattering by charged dislocation lines is…
The attachment of semiconducting nanoparticles to carbon nanotubes is one of the most challenging subjects in nanotechnology. Successful high coverage attachment and control over the charge transfer mechanism and photo-current generation…
Building upon traditional quantum chemistry calculations, we have implemented an {\em ab-initio} method to study the electrical transport in nanocontacts. We illustrate our technique calculating the conductance of C$_{60}$ molecules…
We review recent results on electronic and thermal transport in two different quasi one-dimensional systems: Silicon nanowires (SiNW) and atomic gold chains. For SiNW's we compute the ballistic electronic and thermal transport properties on…
We calculate the current-voltage characteristic of a homogeneously strained metallic carbon nanotube adsorbed on a substrate. The strain generates a gap in the energy spectrum leading to a reduction of the current. In the elastic regime,…
Seeking a better understanding of the electron transport in n-doped zinc blende GaN and wurtzite AlN, it was performed here a theoretical study resorting to Non Equilibrium Statistical Operator Method, which provides a set of coupled…
Altermagnets (AMs) - magnetic materials that have spin-split bandstructure with zero net spin polarization can be classified as weak or strong depending upon the strength of altermagnetic term in the Hamiltonian. We theoretically…
Two-dimensional (2D) metal-diboride ZrB2 monolayers was predicted theoretically as a stable new electronic material [A. Lopez-Bezanilla, Phys. Rev. Mater., 2018, 2, 011002 (R)]. Here, we investigate its electronic transport properties along…
We discuss the quantum transport of electrons through a resonant tunnel junction coupled to a nanomechanical oscillator at zero temperature. By using the Green's function technique we calculate the transport properties of electrons through…
We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…
We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full…
Using non-equilibrium renormalized perturbation theory, we calculate the retarded and lesser self energies, the spectral density rho(omega) near the Fermi energy, and the conductance G through a quantum dot as a function of a small bias…
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based description of the central region of the junction combined with a tight binding…
Graphene is believed to be an excellent candidate material for next-generation electronic devices. However, one needs to take into account the nontrivial effect of metal contacts in order to precisely control the charge injection and…
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 dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
We study electron-phonon interaction and related transport properties of nodal-line semimetal ZrSiS using first-principles calculations. We find that ZrSiS is characterized by a weak electron-phonon coupling on the order of 0.1, which is…
The features of electric transport in the powder samples consisting of the nanosize 2D-MoS2 flakes with different number of layers have been studied under the conditions of uniaxial pressure. There have been measured current-voltage…