Related papers: Gate-Tunable Exchange Coupling Between Cobalt Clus…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
The small spin-orbit interaction of carbon atoms in graphene promises a long spin diffusion length and potential to create a spin field-effect transistor. However, for this reason, graphene was largely overlooked as a possible spin-charge…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
In spin-density-functional theory (SDFT) for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well…
We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of the…
The proximity effect opens ways to transfer properties from one material into another and is especially important in two-dimensional materials. In van der Waals heterostructures, transition metal dichalcogenides (TMD) can be used to enhance…
The electrostatic coupling between singled-walled carbon nanotube (SWNT) networks/arrays and planar gate electrodes in thin-film transistors (TFTs) is analyzed both in the quantum limit with an analytical model and in the classical limit…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
We study orbital and spin-orbit proximity effects in graphene adsorbed to the Cu(111) surface by means of density functional theory (DFT). The proximity effects are caused mainly by the hybridization of graphene $\pi$ and copper d orbitals.…
Controlling the energy spectrum of quantum-coherent superconducting circuits, i.e. the energies of excited states, the circuit anharmonicity and the states' charge dispersion, is essential for designing performant qubits. This control is…
Gate-tunable spin-dependent properties could be induced in graphene at room temperature through magnetic proximity effect by placing it in contact with a metallic ferromagnet. Because strong chemical bonding with the metallic substrate…
We study spin transport in normal/ferromagnetic/normal graphene junctions where a gate electrode is attached to the ferromagnetic graphene. We find that due to the exchange field of the ferromagnetic graphene, spin current through the…
A spin-current density-functional theory (SCDFT) is introduced, which takes into account currents of the spin-density and thus currents of the magnetization in addition to the electron density, the non-collinear spin-density, and the…
We investigate magnetic and charge correlations in graphene by using the formulation of extended dynamical mean-field theory (E-DMFT) for two-sublattice systems. First, we map the average non-local interaction onto the effective static…
We show within a local self-consistent mean-field treatment that a random distribution of magnetic adatoms can open a robust gap in the electronic spectrum of graphene. The electronic gap results from the interplay between the nature of the…
We study the spin exchange between two electrons localized in separate quantum dots in graphene. The electronic states in the conduction band are coupled indirectly by tunneling to a common continuum of delocalized states in the valence…
We conduct experimental studies on the electrical transport properties of monolayer graphene directly covered by a few layers of $\rm CrI_3$. We do not observe the expected magnetic exchange coupling in the graphene but instead discover…