Related papers: Mode-space-compatible inelastic scattering in atom…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
The past decade has seen the emergence of ab initio computational methods for calculating phonon-limited carrier mobilities in semiconductors with predictive accuracy. More realistic calculations ought to take into account additional…
Time-dependent quantum transport for graphene nanoribbons (GNR) are calculated by the hierarchical equation of motion (HEOM) method based on the nonequilibrium Green's function (NEGF) theory (Xie et.al, J. Chem. Phys. 137, 044113, 2012). In…
Higher-order phonon scatterings beyond fourth order remain largely unexplored despite their potential importance in strongly anharmonic materials at elevated temperatures. We develop a theoretical formalism for first-principles calculation…
Development of experimental techniques at nanoscale resulted in ability to perform spectroscopic measurements on single-molecule current carrying junctions. These experiments are natural meeting point for research fields of optical…
The nonequilibrium total dielectric function lends itself to a simple and general method for calculating the inelastic collision term in the electron Boltzmann equation for scattering from a coupled mode system. Useful applications include…
{\it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and efficient algorithm for evaluating $I$-$V$ characteristics of…
We present a scattering theory description for the inelastic current noise in the presence of electron-vibration interactions. In this description, we specify elastic and inelastic scattering contributions to the shot noise by examining…
The traditional atomistic Green's function (AGF) was formulated in the harmonic regime, preventing it from capturing the role of anharmonicity in interfacial thermal transport. Incorporating anharmonicity into AGF has long been desired but…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
We investigate transport properties of gate-all-around Si nanowires using non-equilibrium Green's function technique. By taking into account of the ionized impurity scattering we calculate Green's functions self-consistently and examine the…
Graphene's isolation launched explorations of fundamental relativistic physics originating from the planar honeycomb lattice arrangement of the carbon atoms, and of potential technological applications in nanoscale electronics. Bottom-up…
In recent past extensive device simulation work has already been done on TFETs. Various ways have been suggested to model TFETs. In our paper we look at one such particular way to model these devices. The Non equilibrium green's formalism…
Negative refraction of coherent phonons is crucial for thermal management and quantum information processing, but it remains unrealized because achieving the suitable dispersion for negative refraction simultaneously with long-range…
This article presents an overview on recent progress in the theory of nonequilibrium Green functions (NEGF). NEGF, presently, are the only \textit{ab-initio} quantum approach that is able to study the dynamics of correlations for long times…
Comprehensive understanding of thermal transport in nanostructured materials needs large scale simulations bridging length scales dictated by different physics related to the wave versus particle nature of phonons. Yet, available…
At the nanoscale, thermal transport across the interface between two lattice insulators can be described by the transmission of bulk phonons and depends on the crystallographic structure of the interface and the bulk crystal lattice. In…
We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…
We study the influence of inelastic electron-electron scattering on the temperature variation of the Seebeck coefficient in the normal phase of quasi-one-dimensional organic superconductors. The theory is based on the numerical solution of…
A Green's function approach to the inclusive quasielastic ($e,e'$) scattering is presented. The components of the nuclear response are written in terms of the single-particle optical model Green's function. The explicit calculation of the…