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Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…

The phonon and electron transport in single-walled carbon nanotubes (SWCNT) are investigated using the nonequilibrium Green's function approach. In zigzag SWCNT ($n$, 0) with $mod(n,3)\not=0$, the thermal conductance is mainly attributed to…

The thermal properties of graphene-based materials are theoretically investigated. The fourth-nearest neighbor force constant method for phonon properties is used in conjunction with both the Landauer ballistic and the non-equilibrium…

Direct and phonon-assisted tunneling currents in InAlGaAs-InGaAs bulk and double quantum well interband tunnel heterojunctions are simulated rigorously using the non-equilibrium Green's function formalism for coherent and dissipative…

First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…

In the present work, we study heat transport through a one dimensional time-dependent nanomechanical system. The microscopic model consists of coupled chains of atoms, considering local and non-local interactions between particles. We show…

The understanding and modeling of the heat transport across nanometer and sub-nanometer gaps where the distinction between thermal radiation and conduction become blurred remains an open question. In this work, we present a…

Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…

We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…

At low temperatures when the phonon modes are effectively frozen, photon transport is the dominating mechanism of thermal relaxation in metallic systems. Starting from a microscopic many-body Hamiltonian, we develop a nonequilibrium Green's…

We aim to provide engineers with an introduction to the non-equilibrium Green's function (NEGF) approach, which provides a powerful conceptual tool and a practical analysis method to treat small electronic devices quantum mechanically and…

We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in presence of defects. A novel approach is introduced…

We develop a non-equilibrium Green's function formalism to study magnonic spin transport through a strongly anisotropic ferromagnetic insulator contacted by metallic leads. We model the ferromagnetic insulator as a finite-sized…

In this paper we have calculated electron transport coefficient in ballistic regime through a periodic dot sandwiched between uniform leads. We have calculated the Green's function (GF), density of states (Dos) and the coherent transmission…

We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are…

We study ballistic thermal transport in three-terminal atomic nanojunctions by the nonequilibrium Green's function method. We find that there is ballistic thermal rectification in asymmetric three-terminal structures because of the…

We review one of the most versatile theoretical approaches to the study of time-dependent correlated quantum transport in nano-systems: the non-equilibrium Green's function (NEGF) formalism. Within this formalism, one can treat, on the same…

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…

Within a phonon-assisted resonance level model we develop a self-consistent procedure for calculating electron transport currents in molecular junctions with intermediate to strong electron-phonon interaction. The scheme takes into account…

Based on generalized quantum Langevin equations for the tight-binding wave function amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The…