相关论文: Atomistic Green's Function Method supported by ab …

We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…

Nonradiative carrier recombination is of both great applied and fundamental importance.But the correct ab initio approaches to calculate it remains to be inconclusive. Here we used 5 different formalisms to calculate the nonradiative…

The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…

We investigate the spin-polarized ballistic transport in a three-terminal Zigzag graphene nanoribbon (ZGNR) device using a tight binding model, non-equilibrium Green function formalism within the Landauer-B\"{u}ttiker framework. We study…

In non-classical linear transport the chord length distribution between collisions is non-exponential and attenuation does not respect Beer's law. Generalized radiative transfer (GRT) extends the classical theory to account for such…

We report the investigation of full-counting statistics (FCS) of transferred charge and spin in the transient regime where the connection between central scattering region (quantum dot) and leads are turned on at $t=0$. A general…

We have developed an efficient order-N real-space Kubo approach for the calculation of the phonon conductivity which outperforms state-of-the-art alternative implementations based on the Green's function formalism. The method treats…

Computing thermal transport from first-principles in UO$_2$ is complicated due to the challenges associated with Mott physics. Here we use irreducible derivative approaches to compute the cubic and quartic phonon interactions in UO$_2$ from…

This introduction to Green's functions is based on their role as kernels of differential equations. The procedures to construct solutions to a differential equation with an external source or with an inhomogeneity term are put together to…

We develop an approach for self-consistent ac quantum transport in the presence of time-dependent potentials at non-transport terminals. We apply the approach to calculate the high-frequency characteristics of a nanotube transistor with the…

The Boltzmann transport equation is one of the most relevant framework to study the heat transport at the nanoscale, beyond the diffusive regime and up to the micrometer-scale. In the general case of three-dimensional devices, the particle…

We theoretically explore the influence of end-group chemistry (bond stiffness and mass) on the interfacial thermal conductance at a gold-alkane interface. We accomplish this using the Non-Equilibrium Green's Function (NEGF) coupled with…

We review the description and modeling of transport phenomena among the electron systems coupled via scalar or vector photons. It consists of three parts. The first part is about scalar photons, i.e., Coulomb interactions. The second part…

We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…

Within the framework of nonequilibrium Green's functions, we investigate the thermoelectric transport in a single molecular junction with electron-phonon and electron-electron interactions. By transforming into a displaced phonon basis, we…

We adapt existing phonon heat transport methods to compute the phononic thermal conductance of metallic atomic contacts during a stretching process. Nonequilibrium molecular dynamics (NEMD) simulations are used to generate atomic…

Magnon, as elementary excitation in magnetic systems, can carry and transfer angular momentum. Due to the absence of Joule heat during magnon transport, researches on magnon transport have gained considerable interests over the past decade.…

The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…

A new scheme has been proposed to solve the B.E. condenstates in terms of Green's function approach. It has been shown that the radial wave function of two interacting atoms, moving in a common harmonic oscillator potential modified by an…

Recent advances in synthesis and electrical characterization of nanofibers and nanotubes made out of various conjugated polymers attract attention of the research community to studies of transport properties of these materials. In this work…