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The results of X-ray photoemission (XPS) and valence bands spectroscopy, optically stimulated electron emission (OSEE) measurements and density functional theory based modeling of graphene oxide (GO) placed on Cu via an electrophoretic…
In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…
We present and discuss in detail practical techniques in formulating effective models to describe the dynamics of low-energy electrons in generic bilayer graphene. Starting from a tight-binding model using the $p_z$ orbital of carbon atoms…
Simulations are essential to accelerate the discovery of new materials and to gain full understanding of known ones. Although hard to realize experimentally, periodic boundary conditions are omnipresent in material simulations. In this…
Twisted bilayer graphene exhibits isolated, relatively flat electronic bands near charge neutrality when the interlayer rotation is tuned to specific magic angles. These small misalignments, typically below 1.1{\deg}, result in long-period…
The design of solid state batteries with lithium anodes is attracting attention for the prospect of high capacity and improved safety over liquid electrolyte systems. The nature of transport with lithium as the current carrier has as a…
This paper explores the transport properties of aluminum-carbon composite material via ab initio methods. Interfacial and electronic dynamics of the aluminum-graphene interface structure were investigated using models of amorphous graphene…
We apply both analytical and ab-initio methods to explore heterostructures composed of a threedimensional topological insulator (3D TI) and an ultrathin normal insulator (NI) overlayer as a proof ground for the principles of the topological…
Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…
We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states.…
This review on graphene, a one atom thick, two-dimensional sheet of carbon atoms, starts with a general description of the graphene electronic structure as well as a basic experimental toolkit for identifying and handling this material.…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
Conjugated polymers are soft, one-dimensional conductors that admit complex interactions between their polymeric, conformational degrees of freedom and their electronic ones. The presence of extended electronic states along their backbone…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…
Interface states at a boundary between regions with different spin-orbit interactions (SOIs) in two-dimensional (2D) electron systems are investigated within the one-band effective mass method with generalized boundary conditions for…
In the framework of dielectric theory the static non-local self-energy of an electron near an ultra-thin polarizable layer has been calculated and applied to study binding energies of image-states near free-standing graphene. The…
We present a general theoretical formulation to describe the interlayer interaction in incommensurate bilayer systems with arbitrary crystal structures. By starting from the tight- binding model with the distance-dependent transfer…
We study the potential and the charge distribution across the interface of a plasma and a dielectric wall. For this purpose, the charge bound to the wall is modelled as a quasi-stationary electron surface layer which satisfies Poisson's…
Continuum electrolyte models represent a practical tool to account for the presence of the diffuse layer at electrochemical interfaces. However, despite the increasing popularity of these in the field of materials science it remains unclear…