Related papers: Electronic Transport in Gadolinium Atomic-Size Con…
For more than three decades, nearly free electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory (DFT) than indicated by…
We have studied the quantum transport in a narrow constriction acted upon by a finite-range longitudinally polarized time-dependent electric field. The electric field induces coherent inelastic scatterings which involve both intra-subband…
Friedel's sum rule provides an explicit expression for a conductance functional, $\mathcal{G}[n]$, valid for the single impurity Anderson model at zero temperature. The functional is special because it does not depend on the interaction…
Based on accurate X-ray structure analysis of GdB6 over the temperature range 85-300 K it has been shown that anomalously strong charge carrier scattering in the quantum diffusion regime of charge transport in this compound arises due to…
In the present work, we have tried to investigate the importance of electronic correlation on transport properties and phononic states of Vanadium (V). The temperature-dependent electrical resistivity ($\rho$) and electronic part of thermal…
The electronic transport properties of monolayer graphene have been studied before and after the deposition of a dilute coating of tungsten adatoms on the surface. For coverages up to 2.5\% of a monolayer, we find tungsten adatoms…
The advances in the growth techniques provide numerous scope to explore the possibilities of new 2D materials for potential applications. With the aid of first-principle calculations we show that 2D Na can be a new addition to the family of…
We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
Two-dimensional transition metal dichalcogenides (TMDCs) have properties attractive for optoelectronic and quantum applications. A crucial element for devices is the metal-semiconductor interface. However, high contact resistances have…
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…
An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…
Under which conditions do the electrical transport properties of one-dimensional (1D) carbon nanotubes (CNTs) and 2D graphene become equivalent? We have performed atomistic calculations of the phonon-limited electrical mobility in graphene…
We analyze the transport properties of a double quantum dot device in the side-coupled configuration. A small quantum dot (QD), having a single relevant electronic level, is coupled to source and drain electrodes. A larger QD, whose…
The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…
Strongly correlated electron liquids which occur in quantizing magnetic fields reveal a cornucopia of fascinating quantum phenomena such as fractionally charged quasiparticles, anyonic statistics, topological order, and many others. Probing…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
We study the electronic transport properties of dual-gated bilayer graphene devices. We focus on the regime of low temperatures and high electric displacement fields, where we observe a clear exponential dependence of the resistance as a…
Recent experiments have shown that transport properties of molecular-scale devices can be reversibly altered by the surrounding solvent. Here, we use a combination of first-principles calculations and experiment to explain this change in…
We investigate the striking absence of strong localisation observed in mesoscopic two-dimensional electron gases (2DEGs) (Baenninger et al 2008 Phys. Rev. Lett. 100 1016805, Backes et al 2015 Phys. Rev. B 92 235427) even when their…