Related papers: First Principles Quantum Transport with Electron-v…
The metal-semiconductor contact is a major factor limiting the shrinking of transistor dimension to further increase device performance. In-plane edge contacts have the potential to achieve lower contact resistance due to stronger orbital…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
A model is developed for a detailed investigation of the current flowing through a cylindrical nanosize MOSFET with a close gate electrode. The quantum mechanical features of the lateral charge transport are described by Wigner distribution…
We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each Wannier function using a generalized density functional perturbation…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…
We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the 'ab initio' screened Korringa-Kohn-Rostoker Green's function…
Physical property of a single quantum object is governed by its precise atomic arrangement. The direct correlation of localized physical properties with the atomic structures has been therefore strongly desired but still limited in the…
Since the initial development of one-dimensional electron gases (1DEG) two decades ago, there has been intense interest in both the fundamental physics and the potential applications, including quantum computation, of these quantum…
The Ford-Kac-Mazur formalism is used to study quantum transport in (1) electronic and (2) harmonic oscillator systems connected to general reservoirs. It is shown that for non-interacting systems the method is easy to implement and is used…
Correlation effects in the transport properties of a single quantum level coupled to electron reservoirs are discussed theoretically using a non-equilibrium Green functions approach. Our method is based on the introduction of a second-order…
We present atomistic simulations of conductive bridging random access memory (CBRAM) cells from first-principles combining density-functional theory and the Non-equilibrium Green's Function formalism. Realistic device structures with an…
We implement a bottom-up multiscale approach for the modeling of defect localization in $C_{6n^2}H_{6n}$ islands, i.e. graphene quantum dots with a hexagonal symmetry, by means of density functional and semiempirical approaches. Using the…
Unprecedented control over the manufacture of electronic devices on nanometer scale has allowed to perform highly controllable and fine-tuned experiments in the quantum regime where exotic effects can nowadays be measured. In quantum dot…
The effect of molecular vibrations on electronic transport is investigated with the smallest fullerene C20 bridge, utilizing the Keldysh nonequilibrium Green's function techniques combined with the tight-binding molecular-dynamics method.…
We examine the electronic heat transport phenomena in nanoscale junctions composed of organic molecules coupled to two metallic reservoirs of different temperatures. The electronic heat flux and its dynamical noise properties are calculated…
Many-body quantum-mechanical stationary states that have real valued wavefunctions are shown to satisfy a classical conservation of energy equation with a kinetic energy function. The terms in the equation depend on the probability…
We investigate energy transport in several two-level atom or spin-1/2 models by a direct coupling to heat baths of different temperatures. The analysis is carried out on the basis of a recently derived quantum master equation which…
The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…
We present an efficient {\it ab initio} approach for the study of magnetic transport properties based on the Boltzmann equation with the Wannier interpolation scheme. Within the relaxation time approximation, band-resolved electric…
A Wigner function representation of multi-band quantum transport theory is developed in this paper. The equations are derived using non-equilibrium Green's function formulation with the generalized Kadanoff-Baym ansatz and the multi-band…