Related papers: Model potential for the description of metal/organ…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
The present manuscript summarizes the modern view on the problem of the graphene-metal interaction. Presently, the close-packed surfaces of d metals are used as templates for the preparation of highly-ordered graphene layers. Different…
The interaction between graphene and copper (111) surface have been investigated using the molecular dynamics simulations. We have shown that it is possible to fit Lennard-Jones potential leading to the correct values of the binding energy…
The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy…
Modulation of electronic states in two-dimensional (2D) materials can be achieved by using in-plane variations of the band gap or the average potential in lateral quantum structures. In the atomic configurations with hexagonal symmetry,…
The application of hybrid composites in lightweight engineering enables the combination of material-specific advantages of fiber-reinforced polymers and classical metals. The interface between the connected materials is of particular…
We describe a general phase-field model for hyperelastic multiphase materials. The model features an elastic energy functional that depends on the phase-field variable and a surface energy term that depends in turn on the elastic…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
We present an accurate interatomic potential for graphene, constructed using the Gaussian Approximation Potential (GAP) machine learning methodology. This GAP model obtains a faithful representation of a density functional theory (DFT)…
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…
The electronic states of a finite-width graphene sheet in the presence of an electrostatic confining potential and a perpendicular magnetic field are investigated. The confining potential shifts the Landau levels inside the well and creates…
The computational research that will be presented compares the coherent states of multiple layer graphene versus the coherent states of lithium ions diffused within this multilayer graphene. Unlike the prevailing research on graphene…
Experiments in gated bilayer graphene with stacking domain walls present topological gapless states protected by no-valley mixing. Here we research these states under gate voltages using atomistic models, which allow us to elucidate their…
Understanding the nature of the interaction at the graphene/metal interfaces is the basis for graphene-based electron- and spin-transport devices. Here we investigate the hybridization between graphene- and metal-derived electronic states…
We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…
The electronic property of monolayer-bilayer hybrid graphene with a zigzag interface is studied by both the Dirac equation and numerical calculation. There are two types of zigzag interface stacks. The dispersion and local density of states…
We develop a simple model to compute the energy-dependent decay factors of metal-induced gap states in metal/insulator interfaces considering the collective behaviour of all the bulk complex bands in the gap of the insulator. The agreement…
We study the interfaces between lattice Laughlin states at different fillings. We propose a class of model wavefunctions for such systems constructed using conformal field theory. We find a nontrivial form of charge conservation at the…
Interfaces between topologically distinct phases of matter reveal a remarkably rich phenomenology. We study the experimentally relevant interface between a Laughlin phase at filling factor $\nu=1/3$ and a Halperin 332 phase at filling…
The electronic structure in the vicinity of the 1-heptagonal and 1-pentagonal defects in the carbon graphene plane is investigated. Using a continuum gauge field-theory model the local density of states around the Fermi energy is calculated…