Related papers: Hydrogenation-induced ferromagnetism on graphite s…
Graphene is a model system for the study of electrons confined to a strictly two-dimensional layer1 and a large number of electronic phenomena have been demonstrated in graphene, from the fractional2, 3 quantum Hall effect to…
We study the thermal and electric transport of a fluid of interacting Dirac fermions as they arise in single-layer graphene. We include Coulomb interactions, a dilute density of charged impurities and the presence of a magnetic field to…
The carrier density in tens of nanometers thick graphite samples (multi-layer-graphene, MLG) has been modified by applying a gate voltage ($V_g$) perpendicular to the graphene planes. Surface potential microscopy shows inhomogeneities in…
Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible electronics. We use first-principles quantum transport…
Graphene is one of the most important materials in science today due to its unique and remarkable electronic, thermal and mechanical properties. However in its pristine state, graphene is a gapless semiconductor, what limits its use in…
Molecular hydrogen in the bulk of graphite has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of H_2 molecules adsorbed between graphite layers were analyzed in the temperature range from 300 to…
Developing novel high-temperature van der Waals ferromagnetic semiconductor materials and investigating their interface coupling effects with two-dimensional topological semimetals are pivotal for advancing next-generation spintronic and…
In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…
The van der Waals interaction between a lipid membrane and a substrate covered by a graphene sheet is investigated using the Lifshitz theory. The reflection coefficients are obtained for a layered planar system submerged in water. The…
We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated…
The mechanism behind ferromagnetic exchange interaction in GdN is not well understood. It has been argued that it can be due to fourth order cross process of \textit{d-f} mixing and \textit{d-f} exchange. An alternative explanation suggests…
We investigate the impact of mechanical strain, stacking order, and external electric fields on the magnetic interactions of a two-dimensional (2D) van der Waals (vdW) heterostructure in which a 2D ferromagnetic metallic Fe$_3$GeTe$_2$…
The electronic properties of van der Waals (vdW) structures can be substantially modified by the moire superlattice potential, which strongly depends on the twist angle among the compounds. In twisted bilayer graphene (TBG), two low-energy…
Graphene supported on a substrate in contact with water underpins a wide range of processes and technologies, yet its wettability remains controversial. Understanding how substrate charges and graphene's properties influence water…
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…
In van der Waals bonded or rotationally disordered multilayer stacks of two-dimensional (2D) materials, the electronic states remain tightly confined within individual 2D layers. As a result, electron-phonon interactions occur primarily…
We probe the local inhomogeneities of the electronic properties of graphene at the nanoscale using scanning probe microscopy techniques. First, we focus on the study of the electronic inhomogeneities caused by the graphene-substrate…
When Fe, which is a typical ferromagnet using d- or f-orbital states, is combined with 2D materials such as graphene, it offers many opportunities for spintronics. The origin of 2D magnetism is from magnetic insulating behaviors, which…
Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…
We theoretically study the diamagnetic levitation and the thermal-driven motion of graphite. Using the quantum-mechanically derived magnetic susceptibility, we compute the equilibrium position of levitating graphite over a periodic…