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Rare-earth (RE) atoms on top of 2D materials represent an interesting platform with the prospect of tailoring the magnetic anisotropy for practical applications. Here, we investigate the ground state and magnetic properties of selected…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
By applying tight binding model of adatoms in graphene, we study theoretically the localized aspects of the interaction between transition metal atoms and graphene. Considering the electron-electron interaction by adding a Hubbard term in…
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 study the magnetic properties of the adatom systems on a semiconductor surface Si(111):\{C,Si,Sn,Pb\} - ($\sqrt{3} \times \sqrt{3}$). On the basis of all-electron density functional theory calculations we construct effective low-energy…
At the heart of current information nanotechnology lies the search for ideal platforms hosting the smallest possible magnets, i.e. single atoms with magnetic moments pointing out-of-plane, as requested in a binary-type of memory. For this…
We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference,…
The low-lying states of graphene contain exciting topological properties that depend on the interplay of different symmetry breaking terms. The corresponding energy gaps remained unexplored until recently, owing to the low energy scale of…
The naturally weak spin-orbit coupling in Graphene can be largely enhanced by adatom deposition (e.g. Weeks et al. Phys. Rev. X 1, 021001 (2011)). However, the dynamics of the adatoms also induces a coupling between phonons and the electron…
The tunable band structure and nontrivial topology of multilayer rhombohedral graphene lead to a variety of correlated electronic states with isospin orders-meaning ordered states in the combined spin and valley degrees of freedom-dictated…
Due to its potential connection with nematicity, electronic anisotropy has been the subject of intense research effort on a wide variety of material platforms. The emergence of spatial anisotropy not only offers a characterization of…
Many recent calculations have been performed to study a Co atom adsorbed on graphene, with significantly varying results on the nature of the bonding. We use auxiliary-field quantum Monte Carlo (AFQMC) and a size-correction embedding scheme…
In the limit of low adatom concentration, we obtain exact analytic expressions for the local and total density of states (LDOS, TDOS) for a tight-binding model of adatoms on graphene. The model is not limited to nearest-neighbor hopping but…
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…
Transition metal thriclorides, with $4d$ or $5d$ electrons, are materials at the forefront of recent studies about the interplay of spin-orbit coupling and strong Coulomb interactions. Within our first-principles calculations (DFT+$U$+SOC)…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
We study the ground state properties of an ABA-stacked trilayer graphene. The low energy band structure can be described by a combination of both a linear and a quadratic particle-hole symmetric dispersions, reminiscent of monolayer- and…
Lightly-doped rhombohedral multilayer graphene has recently emerged as one of the most promising material platforms for exploring electronic phases driven by strong Coulomb interactions and non-trivial band topology. This review highlights…
A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…
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…