In this paper, we present the mathematical and implementation details of an ab initio method for calculating spin-polarized quantum transport properties of atomic scale spintronic devices under external bias potential. The method is based on carrying out density functional theory (DFT) within the Keldysh non-equilibrium Green's function (NEGF) formalism to calculate the self-consistent spin den...

The quest for a molecular rectifier is among the major challenges of molecular electronics. We introduce three simple rules to design an efficient rectifying molecule and demonstrate its functioning at the theoretical level, relying on the NEGF-DFT technique. The design rules notably require both the introduction of asymmetric anchoring moieties and a decoupling bridge. They lead to a new recti...

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 spin-flip scattering and the quantum effects simultaneously. A numerical implementation of the model is illustrated for magnetic tunnel junction devices with...

A nonequilibrium Green’s functions (NEGF) approach for spatially inhomogeneous, strongly correlated artificial atoms is presented and applied to compute the time-dependent properties while starting from a (correlated) initial few-electron state at finite temperatures. In the regime of moderate to strong coupling, we consider the Kohn mode of a three-electron system in a parabolic confinement ex...

Electron transport is computed in 3nm Si nanowires subject to incoherent scattering from phonons. The electronic structure of the nanowire is represented in an atomistic sp3d5s* tight binding basis. Phonon modes are computed in an atomistic valence force field rather than a continuum deformation potential. Atomistic transport and incoherent scattering are coupled through the non-equilibrium Gre...

a comprehensive study of schottky barrier mosfet (sbmosfet) scaling issue is performed to determine the role of wafer orientation and structural parameters on the performance of this device within non-equilibrium green's function formalism. quantum confinement increases the effective schottky barrier height (sbh). (100) orientation provides lower effective schottky barrier height in comparison ...

The quantum dynamics of fermionic or bosonic many-body systems following external excitation can be successfully studied using two-time nonequilibrium Green's functions (NEGF) single-time reduced density matrix methods. Approximations are introduced via a proper choice the many-particle self-energy decoupling BBGKY hierarchy. These approximations based on Feynman's diagram approaches cluster ex...