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Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
The spatial arrangement of adsorbates deposited onto a clean surface in vacuum typically cannot be reversibly tuned. Here we use scanning tunneling microscopy to demonstrate that molecules deposited onto graphene field-effect transistors…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
It is shown that one can explore the optical conductivity of graphene, together with the ability of controlling its electronic density by an applied gate voltage, in order to achieve resonant coupling between an external electromagnetic…
The tunability of the dielectric properties induced by the substrate driven interactions (SDI) and the exchange field (M) due to the ferro-magnetic impurities in graphene monolayer on transition metal dichalcogenide (TMDC) (viz., XY2 , X =…
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…
We present a methodology to address, from first principles, charge-spin interconversion in two-dimensional materials with spin-orbit coupling. Our study relies on an implementation of density functional theory based quantum transport…
We investigate magnetotransport in a ferromagnetic/normal/ferromagnetic graphene junction where a gate electrode is attached to the normal segment. It is shown that the charge conductance can be maximal at an antiparallel configuration of…
We theoretically study spin-transfer torque (STT) in a graphene system with spin-orbit coupling (SOC). We consider a graphene-based junction where the spin-orbit coupled region is sandwiched between two ferromagnetic (F) segments. The…
Recent reports of spin-orbit coupling enhancement in chemically modified graphene have opened doors to studies of the spin Hall effect with massless chiral fermions. Here, we theoretically investigate the interaction and impurity density…
Growth of graphene on monolayer transition-metal dichalcogenides presents opening on band gap and giant spin-orbit coupling which paves the way to achieve a useful hybrid structure for electronics and spintronics applications. Increase of…
The so-called spin-orbit proximity effect experimentally realized in graphene (G) on several different heavy metal surfaces opens a new perspective to engineer the spin-orbit coupling (SOC) for new generation spintronics devices. Here, via…
The possible explanation of the long-range proximity effect observed in the single-crystalline cobalt nanowire sandwiched between two tungsten superconducting electrodes [Wang, M. \textit{et al}. \textit{ Nat. Phys}. \textbf{6}, 389 (2010)]…
Solid state quantum computing proposals rely on adiabatic operations of the exchange gate among localized spins in nanostructures. We study corrections to the Heisenberg interaction between lateral semiconductor quantum dots in an external…
A scalable tight-binding model is applied for large-scale quantum transport calculations in clean graphene subject to electrostatic superlattice potentials, including two types of graphene superlattices: moir\'e patterns due to the stacking…
We develop an Effective Medium Theory to study the electrical transport properties of disordered graphene. The theory includes non-linear screening and exchange-correlation effects allowing us to consider experimentally relevant strengths…
Electrical control of magnetism has been a major techonogical pursuit of the spintronics community, owing to its far-reaching implications for data storage and transmission. Here, we propose and analyze a new mechanism for electrical…
It is important to understand the electronic interaction between single-walled carbon nanotubes (SWNTs) and graphene in order to use them efficiently in multifunctional hybrid devices. Here we deposited SWNT bundles on graphene-covered…
Graphene-metal compound structure has been reported as a novel and outstanding component used in electrical and optical devices. We report on a first-principles study of graphene-cu compound structure, showing its capacity of converting…
We study ballistic transport in periodically gated bilayer graphene as a candidate for a 2D electronic metamaterial. Our calculations use the equilibrium Green function formalism and take into account quantum corrections to charge density…