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We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…
Many complex crystals show a flattening or even increasing lattice thermal conductivity at high temperatures, which deviates from the traditional 1/T decay trend given by conventional phonon theory. In this work, we predict the thermal…
The thermal conductance by phonons of a quasi-one-dimensional solid with isotope or defect scattering is studied using the Landauer formalism for thermal transport. The conductance shows a crossover from localized to Ohmic behavior, just as…
The properties of impurity immersed in the dilute $D$-dimensional Bose gas at temperatures close to the second-order phase transition point are considered. Particularly by means of the $1/N$-expansion we calculated the leading-order polaron…
Phosphorus has diverse chemical bonds and even in its two-dimensional form there are three stable allotropes: black phosphorene (Black-P), blue phosphorene (Blue-P), and violet phosphorene (Violet-P). Due to the complexity of these…
We investigated the effect due to perpendicular magnetic field on quantum wires where spin-orbit interaction (SOI) of electrons is not neglected. Based on the calculated energy dispersion, the nonlinear ballistic conductance ($G$) and…
We theoretically consider the temperature and density dependent transport properties of semiconductor-based 2D carrier systems within the RPA-Boltzmann transport theory, taking into account realistic screened charged impurity scattering in…
The electronic properties of the layered black phosphorus (black-P) and its monolayer counterpart phosphorene are investigated by using the first-principles calculations based on the density functional theory (DFT). The room-temperature…
The properties of a Bose polaron immersed in a dilute two-dimensional medium at finite temperatures are discussed. Assuming that the impurity is weakly-coupled to the bath particles we have perturbatively calculated the polaron energy,…
Electrons in conductors suffer frequent scatterings with defects and phonons, and the diffusive macroscopic behaviors are determined by an external electric field through Ohms law. If electrons are no longer diffusive, the Ohmic description…
We analize electrical conductivity controlled by hopping of bound spin polarons in disordered solids with wide distributions of electron energies and polaron shifts (barriers). By means of percolation theory and Monte Carlo simulations we…
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity,and thermal conductivity for 30 different quadrupolar two-center Lennard-Jones fluids along the bubble…
We consider the steady-state thermoelectric transport through a vibrating molecular quantum dot that is contacted to macroscopic leads. For moderate electron-phonon interaction strength and comparable electronic and phononic timescales, we…
Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…
The interplay between electronic interactions and disorder is neglected in the conventional Boltzmann theory of transport, yet can play an essential role in determining the resistivity of unconventional metals. When quasiparticles are…
We here numerically investigate the heat transport behavior in a one-dimensional lattice with a soft-type (ST) anharmonic interparticle interaction. It is found that with the increase of system's temperature, while the introduction of ST…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…
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 consider a transmission of electrons through a two-dimensional ballistic point contact in the low-conductance regime below the 0.7-anomaly. The scattering of electrons by Friedel oscillations of charge density results in a contribution…