Related papers: Improvements on non-equilibrium and transport Gree…
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…
Experiments observing spin density and spin currents (responsible for, e.g., spin-transfer torque) in spintronic devices measure only the nonequilibrium contributions to these quantities, typically driven by injecting unpolarized charge…
The electronic property of NiFe$_2$O$_4$ nanowire device is investigated through nonequilibrium Green's functions (NEGF) in combination with density functional theory (DFT). The electronic transport properties of NiFe$_2$O$_4$ nanowire are…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function…
In this work, we investigate the transport phenomena in compound semiconductor material based buried channel Quantum Well MOSFET with a view to developing a simple and effective model for the device current. Device simulation has been…
We use the Nonequilibrium Green's Function (NEGF) method to perform real-time simulations of the ultrafast electron dynamics of photoexcited donor-C60 complexes modeled by a Pariser-Parr-Pople Hamiltonian. The NEGF results are compared to…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
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…
We apply the non-equilibrium Green function (NEGF) method to microscopically evaluate fission cross sections for the neutron induced $^{235}$U$(n,f)$ reaction. While the model space was restricted only to seniority zero configurations in…
We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDDFT) formulation for the dynamic response. The TDDFT…
A novel nanoelectronic device is constructed by graphyne that is robustly connected between graphene electrodes, where graphyne is composed of hexagonal carbon rings and carbon chains. Owing to similarities between the bond lengths and unit…
The concept of transmission eigenchannels is described in a tight-binding nonequilibrium Green's function (NEGF) framework. A simple procedure for calculating the eigenchannels is derived using only the properties of the device subspace and…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
The understanding and modeling of inelastic scattering of thermal phonons at a solid/solid interface remain an open question. We present a fully quantum theoretical scheme to quantify the effect of anharmonic phonon-phonon scattering at an…
Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…