Related papers: First principle theory of correlated transport thr…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
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…
The electrical transport properties of atomic-scale conductors are reviewed, with an emphasis on the relations of this problem with studies on quantum size effects in metallic clusters. A brief introduction is given of the natural formalism…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
The accuracy of the noninteracting electron approximation is examined for a model of vibrationally coupled electron transport in single molecule junction. In the absence of electronic-vibrational coupling, steady state transport in this…
Off-resonant charge transport through molecular junctions has been extensively studied since the advent of single-molecule electronics and it is now well understood within the framework of the non-interacting Landauer approach. Conversely,…
We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…
Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…
Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of new fascinating phenomena. The modeling of these is a tough…
In a recent paper Liang {\it et al.} [Nature {\bf 411}, 665 (2001)] showed experimentally, that metallic nanotubes, strongly coupled to external electrodes, may act as coherent molecular waveguides for electronic transport. The experimental…
In this study, we propose a recursive approach to study the transport properties of atomic wires. It is based upon a real-space block-recursion technique with Landauer's formula being used to express the conductance as a scattering problem.…
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…
We study contact effects on electron transport across a molecular wire sandwiched between two semi-infinite (carbon) nanotube leads as a model for nanoelectrodes. Employing the Landauer scattering matrix approach we find that the…
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…
In this thesis we study electron transport through magnetic nanocontacts and nanowires with ab initio quantum transport calculations. The aim is to gain a thorough understanding of the interplay between electrical conduction and magnetism…
Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their…
We investigate how two-particle interactions affect the electronic transport through meso- and nanoscopic systems of two different types: quantum dots with local Coulomb correlations and quasi one-dimensional quantum wires of interacting…