Related papers: Essential properties of Li/Li$^+$ graphite interca…
Intercalation of atomic species through epitaxial graphene layers began only a few years following its initial report in 2004. The impact of intercalation on the electronic properties of the graphene is well known; however, the intercalant…
Intercalation reactions modify the charge density in van der Waals (vdW) materials through coupled electronic-ionic charge accumulation, and are susceptible to modulation by interlayer hybridization in vdW heterostructures. Here, we…
The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the…
The electronic structure and magnetic properties of the graphene/Fe/Ni(111) system were investigated via combination of the density functional theory calculations and electron-spectroscopy methods. This system was prepared via intercalation…
The market quest for fast-charging, safe, long-lasting and performant batteries drives the exploration of new energy storage materials, but also promotes fundamental investigations of materials already widely used. Presently, revamped…
Charge density waves (CDWs) with superconductivity, competing Fermi surface instabilities and collective orders, have captured much interest in two-dimensional van der Waals (vdW) materials. Understanding of CDW suppression mechanism, its…
First-principles calculations of the electronic structure and vibrational modes, in a system of graphene bilayers and trilayers intercalated with alkaline earth atoms, are resented. It is found that, in similarity to the case of…
Intercalation of different species under graphene on metals is an effective way to tailor electronic properties of these systems. Here we present the successful intercalation of metallic (Cu) and gaseous (oxygen) specimens underneath…
Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles theory due to the possibility of (1) strong correlations…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordination numbers, and even semiconducting character with…
Graphene is one of the most promising 2D materials for various applications due to its unique electronic properties and high thermal stability. In previous studies, it was shown that when graphene is deposited onto some transition metal…
We determine the effect of quasiparticle interference on the spatial variations of the local density of states (LDOS) in graphite in the neighborhood of an isolated impurity. A number of characteristic behaviors of interference are…
Interlayer space in graphite is impermeable to ions and molecules, including protons. Its controlled expansion would find several applications in desalination, gas purification, high-density batteries, etc. In the past, metal intercalation…
Recent experiments reveal a three-dimensional (3D) Fermi surface with a clear $k_z$ dispersion in infinite-layer nickelates, distinguishing them from their cuprate superconductor counterparts. However, the impact of this difference on the…
We study the superconducting correlations induced in graphene when it is placed between two superconductors, focusing in particular on the supercurrents supported by the 2D system. For this purpose we make use of a formalism placing the…
Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work the modification of the electronic and…
The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…
Using the tight-binding model of graphite, incorporating all Slonczewski-Weiss-McClure parameters, we compute the spectrum of two-dimensional states of electrons bound to a stacking fault in Bernal graphite. We find that those bands retain…
Motivated by the recent discovery of superconductivity in Ca- and Yb-intercalated graphite (CaC$_{6}$ and YbC$_{6}$) and from the ongoing debate on the nature and role of the interlayer state in this class of compounds, in this work we…