Petr Khomyakov

TL;DR: In this article, the authors use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au, and Pt, while preserving its unique electronic structure, can still shift the Fermi level with respect to the conical point by 0:5 eV.

TL;DR: In this article, the electronic structure of a graphene sheet on top of a hexagonal boron nitride (h-BN) substrate was determined using ab initio density functional calculations.

TL;DR: In this paper, the adsorption of graphene on metal substrates using first-principles calculations at the level of density-functional theory was studied, and a simple analytical model was developed that describes the Fermi-level shift in graphene in terms of the metal substrate work function.

TL;DR: QuantumATK as discussed by the authors is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers, which enable electronic-structure calculations using density functional theory or tight-binding model Hamiltonians, and also offers bonded or reactive empirical force fields in many different parametrizations.

TL;DR: Based on the observations that their in-plane lattice constants match almost perfectly and their electronic structures overlap in reciprocal space for one spin direction only, the authors predict perfect spin filtering for interfaces between graphite and (111) fcc or (0001) hcp Ni or Co.