Related papers: First-principles methodology for quantum transport…
We present a study of the charge transmission behavior of a series of dithiol polyenes in the context of molecular junctions. Using the Landauer theory and zero voltage approximation the Green's functions of the inserted molecules are…
We develop Green's function formalism to describe continuous multi-layered quasi-one-dimensional setups described by piece-wise constant single-particle Hamiltonians. The Hamiltonians of the individual layers are assumed to be quadratic…
The electron transport properties of ZnO nano-wires coupled by two aluminium electrodes were studied by {\it ab initio} method based on non-equilibrium Green's function approach and density functional theory. A clearly rectifying…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
The effect of chemical doping on the ZSiNRs with Mn as passivating element replacing H atoms at one edge are investigated by first principles calculations.The structures optimized in the typical ferromagnetic and antiferromagnetic coupling…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
We show that the Landauer multi-terminal formula for the conductance of a nanoscale system is incomplete because it does not take into account many-body effects which cannot be treated as contributions to the single-particle transmission…
We calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schr\"odinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the…
We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present…
We review one of the most versatile theoretical approaches to the study of time-dependent correlated quantum transport in nano-systems: the non-equilibrium Green's function (NEGF) formalism. Within this formalism, one can treat, on the same…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…
We present an extension of the Keldysh-Green's function method, which allows to calculate the full distribution of transmitted particles through a mesoscopic superconductor. The method is applied to the statistics of supercurrent in short…
We study the high- and low-voltage properties of the out-of-equilibrium Anderson model for quantum dots, using a functional method in the Keldysh formalism. The Green's function at the impurity site can be regarded as a functional of a…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
We model a small quantum dot with a magnetic impurity by the Anderson Hamiltonian with a supplementary exchange interaction term. The transport calculations are performed by means of the Green functions within the equation of motion scheme,…
Simulations of quantum transport in coherent conductors have evolved into mature techniques that are used in fields of physics ranging from electrical engineering to quantum nanoelectronics and material science. The most efficient…
Electronegativity is shown to control charge transfer, energy level alignments, and electron currents in single molecule tunnel junctions, all of which are governed by correlations contained within the density matrix. This is demonstrated…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…
This PhD thesis is divided in 6 chapters. In chapter 1 we introduce basic superconducting phenomena. Such as, the BCS theory, the Andreev reflection and the proximity effect, and the charge current transport in superconducting tunnel…