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The physics of spin-orbit entangled magnetic moments of $4d$ and $5d$ transition metal ions on a honeycomb lattice has been much explored in search for unconventional magnetic orders or quantum spin liquids expected for compass spin models,…
We systematically investigate the magnetic and electronic properties of graphene adsorbed with diluted 3d-transition and noble metal atoms using first principles calculation methods. We find that most transition metal atoms (i.e. Sc, Ti, V,…
We have used a many-body model Hamiltonian to study the nature of the magnetic ground state of hetero-binuclear complexes involving rare-earth and copper ions. We have taken into account all diagonal repulsions involving the rare-earth 4f…
Graphene is a nonmagnetic semimetal and cannot be directly used as electronic or spintronic devices. We demonstrate that graphene quantum dots (GQDs) can exhibit strong edge magnetism and tunable energy gaps due to the presence of localized…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…
Electronic structure analysis is performed to study the properties of several Pb-containing 3d-intermetallics. Our study reveals that binary metastable Co3Pb and Fe3Pb intermetallic compounds exhibit very attractive intrinsic magnetic…
Single molecule magnets (SMMs) with single-ion anisotropies $\mathbf d$, comparable to exchange interactions J, between spins have recently been synthesized. In this paper, we provide theoretical insights into the magnetism of such systems.…
The eigenstates of an electron in the chiral two-dimensional electron gas (C2DEG) formed in an AB-stacked bilayer or an ABC-stacked trilayer graphene is a spinor with $4$ or $6$ components respectively. These components give the amplitude…
A change of orbital state alters the coupling between ions and their surroundings drastically. Orbital excitations are hence key to understand and control interaction of ions. Rare-earth (RE) elements with strong magneto-crystalline…
Some magnets due to particular geometry of the exchange bonds do not undergo transition to the conventional magnetically ordered state despite of the presence of significant exchange couplings. Instead, a collective paramagnetic state is…
We implement a self-consistent Hartree-Fock approximation based on a microscopic model in real space, which allows us to consider the interplay between the Hubbard and the extended Coulomb interaction in twisted bilayer graphene at the…
Interfacial interactions are crucial in a variety of fields and can greatly affect the electric, magnetic, and chemical properties of materials. Among them, interface orbital hybridization plays a fundamental role in the properties of…
We study magnetic behaviour of the Yb$^{3+}$ ions on a frustrated pyrochlore lattice in the spinel {\CYS}. The crystal-electric field parameters deduced from high-energy inelastic neutron scattering reveal well-isolated ytterbium ground…
The effective spin exchange coupling between impurities (adatoms) on graphene mediated by conduction electrons is studied as a function of the strength of the potential part of the on-site energy $U$ of the electron-adatom interaction. With…
We analyze the interplay of spin-valley coupling, orbital physics and magnetic anisotropy taking place at single magnetic atoms adsorbed on semiconducting transition-metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se). Orbital selection…
We report the electronic properties of two-dimensional systems made of graphene nanoribbons which are patterned with ad-atoms in two separated regions. Due to the extra electronic confinement induced by the presence of the impurities, we…
Intrinsic and Rashba spin-orbit interactions in strained graphene is studied within the tight-binding (TB) approach. Dependence of Slater-Koster (SK) parameters of graphene on strain are extracted by fitting the \emph{ab initio} band…
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…
Defects such as grain boundaries (GBs) are almost inevitable during the synthesis process of 2D materials. To take advantage of the fascinating properties of 2D materials, understanding the nature and impact of various GB structures on the…
Kagome-lattice magnets $R$Mn$_6$Sn$_6$ recently emerged as a new platform to exploit the interplay between magnetism and topological electronic states. Some of the most exciting features of this family are the dramatic dependence of the…