Abstract
Twisted van der Waals (vdW) heterostructures exhibit periodic variations, leading to a new type of in-plane superlattice known as moiré superlattice/pattern which modifies considerably the optical properties of excitons in transition metal dichalcogenides (TMD) vdW heterostructures. The period of these moiré superlattices is determined by the lattice constant mismatch and the twist...
Abstract
In this talk we will present a new code, called QE2KP, which calculates the effective kp Hamiltonian using the ab initio wave-functions as basis functions to calculate the matrix elements of the kp theory within the Löwdin perturbation approach. The kp method is widely used to obtain effective Hamiltonians to describe a chosen set of bands of crystalline materials. The derivation...
Abstract
Topological insulators (TIs) are materials that are insulating in their bulk but present metallic states on their surface. This is the simplest definition for a complex quantum effect that results from strong spin-orbit coupling that changes the topological order of the material. The metallic states host spin-polarized currents composed of Dirac fermions flowing on the topological...
Abstract
We carried out first-principles density functional theory calculations of hydrogen and oxygen adsorption and diffusion on subnanometer MoS nanowires. The nanowires are robust against adsorption of hydrogen. On the other hand, interaction with oxygen shows that the nanowires can oxidize with a small barrier. Our results open the path for understanding the behavior of MoS nanowires...
