相关论文: Phonon Eigenspectrum-Based Formulation of the Atom…

Nanoscale thermal transport is governed by the phonon Boltzmann transport equation (BTE). However, simulating the sub-continuum dynamics remains computationally prohibitive due to the high dimensionality of the phase space and the intrinsic…

The phonon thermal conductance of sub-nanometric vacuum gaps between two in-plane nanoribbons of two-dimensional materials (graphene and silicene) is analyzed using the atomistic Green's function method and by employing the Tersoff and…

A formalism for incorporating electron-phonon scattering into the nonequilibrium Green's function (NEGF) framework that is applicable to planar MOSFETs is presented. Restructuring the NEGF equations in terms of approximate summation of…

We develop the theory of heat conductivity in supported graphene, accounting for coherent phonon scattering on disorder induced by an amorphous substrate. We derive spectra for in-plane and out-of-plane phonons in the framework of Green's…

We study the heat transport due to phonons in nanomechanical structures using a phase space representation of non-equilibrium Green's functions. This representation accounts for the atomic degrees of freedom making it particularly suited…

In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…

Ab initio based accurate simulation of phonon-assisted optical spectra of semiconductors at finite temperatures remains a formidable challenge, as it requires large supercells for phonon sampling and computationally expensive high-accuracy…

A generalized Nonlinear Fourier Transform (GNFT), which includes eigenvalues of higher multiplicity, is considered for information transmission over fiber optic channels. Numerical algorithms are developed to compute the direct and inverse…

Spontaneous emission and Lamb shift of atoms in absorbing dielectrics are discussed. A Green's-function approach is used based on the multipolar interaction Hamiltonian of a collection of atomic dipoles with the quantised radiation field.…

We consider the cumulant expansion of the PAM employing the hybridization as perturbation (Phys. Rev. B 50, 17933 (1994)), and we obtain formally exact one-electron Green's functions (GF). These GF contain effective cumulants that are as…

We derive expressions for the electromagnetic Green's function for a layered system using a transfer matrix technique. The expressions we arrive at makes it possible to study symmetry properties of the Green's function, such as reciprocity…

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,…

We have developed a Green's function formalism to compute the local field distribution near an interface separating two media of different dielectric constants. The Maxwell's equations are converted into a surface integral equation; thus it…

In this paper we explore practicable ways for self-consistent calculations of spectral functions from analytically continued functional renormalization group (aFRG) flow equations. As a particularly straightforward one we propose to include…

Interfacial thermal resistance arises challenges for the thermal management as the modern semiconductors are miniatured to nanoscale. Previous studies found that graded mass distribution in interface can maximumly enhance the interfacial…

A simple and accurate method of calculating phonon spectra in mixed semiconductors alloys, on the basis of preliminarily (from first principles) relaxed atomic structure, is proposed and tested for (Zn,Be)Se and (Ga,In)As solid solutions.…

Probing detailed spectral dependence of phonon transport properties in bulk materials is critical to improve the function and performance of structures and devices in a diverse spectrum of technologies. Currently, such information can only…

A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization. Then the self energy is constructed from an…

An efficient implicit kinetic scheme is developed to solve the stationary phonon Boltzmann transport equation (BTE) based on the non-gray model including the phonon dispersion and polarization. Due to the wide range of the dispersed phonon…

Directional wave speeds variations in anisotropic elastic solids enables material characterisation capabilities, such as determination of elastic constants and volumetric measurement of crystallographic texture. However, achieving such…