Related papers: Ab-initio electron transport calculations of carbo…
Using an atomic force microscope we have created nanotube junctions such as buckles and crossings within individual single-wall metallic carbon nanotubes connected to metallic electrodes. The electronic transport properties of these…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
We investigate the structure and electronic spectra properties of two-dimensional amorphous bismuthene structures and show that these systems are topological insulators. We employ realistic modeling of amorphous geometries together with…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
It is shown that strongly correlated electrons on frustrated lattices like pyrochlore, checkerboard or kagome lattice can lead to the appearance of closed and open strings. They are resulting from nonlocal subsidiary conditions which…
Atomic-sized junctions of iron, created by controlled rupture, present unusually high values of conductance compared to other metals. This result is counter-intuitive since, at the nanoscale, body-centered cubic metals are expected to…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
Cosmic strings provide a radically different paradigm for the formation of structure to the prevailing inflationary one. They afford some extra technical complications: for example, the calculation of the power spectrum of matter and…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Carbon nanofibres (CNF) were dispersed into an epoxy resin using a combination of ultrasonication and mechanical mixing. The electronic transport properties of the resulting composites were investigated by means of impedance spectroscopy.…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic…
Literature values for the energy gap of long one-dimensional carbon chains vary from as little as 0.2 eV to more than 4 eV. To resolve this discrepancy, we use the GW many-body approach to calculate the band gap $E_g$ of an infinite carbon…
We study transport properties of the helical edge states of two-dimensional integer and fractional topological insulators via double constrictions. Such constrictions couple the upper and lower edges of the sample, and can be made and tuned…
Theoretical and experimental values to date for the resistances of single molecules commonly disagree by orders of magnitude. By reformulating the transport problem using boundary conditions suitable for correlated many-electron systems, we…
We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…
Electron transport properties of a non-interacting mesoscopic ring sandwiched between two metallic electrodes are investigated by the use of Green's function formalism. We introduce a parametric approach based on the tight-binding model to…
We consider bosonic transport through one-dimensional spin systems. Transport is induced by coupling the spin systems to bosonic reservoirs kept at different temperatures. In the limit of weak-coupling between spins and bosons we apply the…
We analyze the effects of sp^2/sp^3 bond-aspect ratio on the transport properties of amorphous carbon quasi-1D structures where structural disorder varies in a very non-linear manner with the effective bandgap. Using a tight-binding…
We present a trajectory-resolved framework for charge transport in graphene and related two-dimensional carbon systems beyond the ideal ballistic and fully coherent limits. Transport is described by kinetic Monte Carlo hopping on a…