In recent years, predictive computational modeling has become a cornerstone for the study
of fundamental electronic, optical, and thermal properties in complex forms of condensed …

Recent years have witnessed an ever growing interest in the interactions between hydrogen
atoms and a graphene sheet. Largely motivated by the possibility of modulating the electric …

TBPLaS is an open-source software package for the accurate simulation of physical systems
with arbitrary geometry and dimensionality utilizing the tight-binding (TB) theory. It has an …

Based on density functional theory (DFT) calculations, we predict that a monolayer of OsCl 3
(which is a layered material whose interlayer coupling is weaker than in graphite) possesses …

We show that H-phase transition metal dichalcogenide (TMD) monolayers, such as MoS 2
and WSe 2, are orbital Hall insulators. They present very large orbital Hall conductivity …

We present KITE, a general purpose open-source tight-binding software for accurate real-
space simulations of electronic structure and quantum transport properties of large-scale …

We propose a systematic analysis method for identifying essential parameters in various
linear and nonlinear response tensors without which they vanish. By using the Keldysh …

A periodic spatial modulation, as created by a moiré pattern, has been extensively studied
with the view to engineer and tune the properties of graphene. Graphene encapsulated by …

Controlling thermal transport in insulators and semiconductors is crucial for many
technological fields such as thermoelectrics and thermal insulation, for which a low thermal …

Recent experiments reporting an unexpectedly large spin Hall effect (SHE) in graphene
decorated with adatoms have raised a fierce controversy. We apply numerically exact Kubo …