相关论文: Atomistic Green's Function Method supported by ab …
We study phonon transport in junctions of two harmonic reservoirs coupled together by a spring. The exact steady-state heat currents and thermal conductance are calculated using nonequilibrium Green's functions. We find that the heat…
Understanding phonon transport properties in defect-laden AlN is important for their device applications. Here, we construct a machine-learning potential to describe phonon transport with $ab$ $initio$ accuracy in pristine and defect-laden…
A quantum transport model incorporating spin scattering processes is presented using the non-equilibrium Green's function (NEGF) formalism within the self-consistent Born approximation. This model offers a unified approach by capturing the…
Nanocomposites are promising candidates for the next generation of thermoelectric materials since they exhibit extremely low thermal conductivities as a result of phonon scattering on the boundaries of the various material phases. The…
The transport and fluctuation properties of organic molecules ordered parallel between two Au contact leads are investigated by the method of surface Green function. From first-principles simulation the relevant hopping parameters are…
The thermal transport across metal-insulator interface can be characterized by electron-phonon interaction through which an electron lead is coupled to a phonon lead if phonon-phonon coupling at the interface is very weak. We investigate…
We propose a fast and versatile algorithm to calculate local and transport properties such as conductance, shot noise, local density of state or local currents in mesoscopic quantum systems. Within the non equilibrium Green function…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
We calculate the local current density in pristine armchair graphene nanoribbons (AGNRs) with varying width, $N_\mathrm{C}$, employing a density-functional-theory-based ab initio transport formalism. We observe very pronounced current…
A temperature-dependent approach involving Green-Kubo equilibrium atomic and spin dynamics (GKEASD) is reported to assess phonon and magnon thermal transport processes accounting for phonon-magnon interactions. Using body-center cubic (BCC)…
Using a combination of accurate density-functional theory and a nonequilibrium Green function's method, we calculate the ballistic thermal conductance characteristics of tensile-strained armchair (AGNR) and zigzag (ZGNR) edge graphene…
Zigzag phosphorene nanoribbons have quasi-flat band edge modes entirely detached from the bulk states. We analytically study the electronic transport through such edge states in the presence of a localized defect for semi-infinite and…
An integral formulation for acoustic radiation in moving flows is presented. It is based on a potential formulation for acoustic radiation on weakly non-uniform subsonic mean flows. This work is motivated by the absence of suitable kernels…
Recent experimental advances probing coherent phonon and electron transport in nanoscale devices at contact have motivated theoretical channel-based analyses of conduction based on the nonequilibrium Green's function formalism. The…
The fully self-consistent non-equilibrium Green functions (NEGFs) approach to the quantum transport is developed for the investigation of one-dimensional nano-scale devices. Numerical calculations performed for resonant tunneling diodes…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
Some of the most promising candidates for next generation thermoelectrics are nanocomposites due to their low thermal conductivities that result from phonon scattering on the boundaries of the various material phases. However, in order to…
A stochastic method is described for estimating Green's functions (GF's), appropriate to linear advection-diffusion-reaction transport problems, evolving in arbitrary geometries. By allowing straightforward construction of approximate,…
Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…
We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…