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The electronic properties of graphene decorated with Ni, Co, Cu and Zn adatoms is studied with the density functional theory approach. Within the analysis the spin-orbit interaction is taken into account. We focus on the case when the…
We have studied the effect of dynamical correlations on the electronic structure of single Co adatoms on graphene monolayers with a recently developed novel method for nanoscopic materials that combines density functional calculations with…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
The electron-transport properties of adatom-graphene system are investigated for different (random, correlated, and ordered) spatial configurations of adatoms over different types of high symmetry sites with various adsorption heights. K…
The electronic transport properties of monolayer graphene have been studied before and after the deposition of a dilute coating of tungsten adatoms on the surface. For coverages up to 2.5\% of a monolayer, we find tungsten adatoms…
Adatom-decorated graphene offers a promising new path towards spintronics in the ultrathin limit. We combine experiment and theory to investigate the electronic properties of dilutely fluorinated bilayer graphene, where the fluorine adatoms…
The combination of the unique properties of graphene with spin polarization and magnetism for the design of new spintronic concepts and devices has been hampered by the small Coulomb interaction and the tiny spin-orbit coupling of carbon in…
We investigate the stability and electronic properties of single Co atoms on graphene with near-exact many-body calculations. A frozen-orbital embedding scheme was combined with auxiliary-field quantum Monte Carlo to increase the reach in…
Based on reliable $ab\:initio$ computations and the numerical renormalization group method, systematic studies on a two-dimensional GaSe monolayer with a Co adatom have been carried out. It is shown that the stable lowest-energy…
The ability to engineer the electronic band structure and, more strikingly, to access new exotic phase of matter has been the cornerstone of the advance of science and technology. Twisting van der Waals materials to form moir\'e…
Fractional quantum anomalous Hall effects realized in twisted bilayer MoTe$_2$ and multilayer-graphene-based moir\'e heterostructures have captured a tremendous growth of interest. In this work, we propose that rhombohedral multilayer…
We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals…
Based on ab-initio calculations we identify possible scenarios for the Kondo effect due to Co ad-atoms on graphene. General symmetry arguments show that for magnetic atoms in high-symmetry positions, the Kondo effect in graphene is…
Monolayer graphene placed with a twist on top of AB-stacked bilayer graphene hosts topological flat bands in a wide range of twist angles. The dispersion of these bands and gaps between them can be efficiently controlled by a perpendicular…
Ferromagnetism is most common in transition metal compounds but may also arise in low-density two-dimensional electron systems, with signatures observed in silicon, III-V semiconductor systems, and graphene moir\'e heterostructures. Here we…
Spin-orbit coupling in graphene can be enhanced by chemical functionalization, adatom decoration or proximity with a van der Waals material. As it is expected that such enhancement gives rise to a sizeable spin Hall effect, a spin-to-charge…
We report {\it ab initio} calculations of the structural, electronic and magnetic properties of a graphene monolayer substitutionally doped with Co (Co$_{sub}$) atoms. We focus in Co because among traditional ferromagnetic elements (Fe, Co…
The electronic configurations of Fe, Co, Ni, and Cu adatoms on graphene and graphite have been studied by x-ray magnetic circular dichroism and charge transfer multiplet theory. A delicate interplay between long-range interactions and local…
Hydrogen adatoms are one of the most the promising proposals for the functionalization of graphene. Hydrogen induces narrow resonances near the Dirac energy, which lead to the formation of magnetic moments. Furthermore, they also create…
Atomically thin van der Waals materials stacked with an interlayer twist have proven to be an excellent platform towards achieving gate-tunable correlated phenomena linked to the formation of flat electronic bands. In this work we…