Related papers: Essential electronic properties on stage-1 Li/Li+-…
Recently the graphene/SiC interface has emerged as a versatile platform for the epitaxy of otherwise unstable, monoelemental, two-dimensional (2D) layers via intercalation. Intrinsically capped into a van der Waals heterostructure with…
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…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
We study the superfluid properties of attractively interacting fermions hopping in a family of 2D and 3D lattices in the presence of synthetic gauge fields having \pi-flux per plaquette. The reason for such a choice is that the \pi-flux…
We present results of self-consistent, full-potential electronic structure calculations for slabs of hexagonal graphite with stacking faults and for slabs with one displaced surface layer. There are two types of stacking faults, which…
Gold intercalation between the buffer layer and a graphene monolayer of epitaxial graphene on SiC(0001) leads to the formation of quasi free standing small aggregates of clusters. Angle Resolved Photoemission Spectroscopy measurements…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
This study examines the potential of superconductivity in transition metal (TM) intercalated bilayer graphene through a systematic study of the electronic and magnetic properties. We determine the electronic structure for all first row TM…
Recently, the most intensely studied objects in the electronic theory of solids have been strongly correlated systems and graphene. However, the fact that the Dirac bands in graphene are made up of $sp^{2}$-electrons, which are subject to…
We report experimental results indicating possible high-temperature superconductivity in graphite intercalation compounds synthesized with lithium-based alloys. Temperature-dependent measurements of magnetization, trapped magnetic flux, and…
In van der Waals materials, coupling between adjacent layers is weak, and consequently interlayer interactions are weakly screened. This opens the possibility to profoundly modify the electronic structure, e.g., by applying electric fields…
First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…
One- and two-layer graphene have recently been shown to feature new physical phenomena such as unconventional quantum Hall effects and prospects of supporting a non-silicon technological platform using epitaxial graphene. While both one-…
In conventional BCS superconductors, the quantum condensation of superconducting electron pairs is understood as a Fermi surface (FS) instability, in which the low-energy electrons are paired by attractive interactions. Whether this…
We investigate the effects of lithium intercalation in twisted bilayers of graphene, using first-principles electronic structure calculations. To model this system we employ commensurate supercells that correspond to twist angles of…
It is known from density functional theory (DFT) calculations that RhSi has a multifold degenerate Dirac point at the Fermi energy, with the dominant states in the low-energy region displaying mostly Rh $d$ character. Using DFT+U, we…
Graphene antidot lattices constitute a novel class of nano-engineered graphene devices with controllable electronic and optical properties. An antidot lattice consists of a periodic array of holes which causes a band gap to open up around…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
The electronic structure of a graphene superlattice composed by two periodic regions with different Fermi velocity, energy gap and electrostatic potential is investigated by using an effective Dirac-like Hamiltonian. It must be expected…
The plasmonic character of monolayer silicene is investigated by time-dependent density functional theory in the random phase approximation. The energy-loss function of the system is analyzed, with particular reference to its induced…