4 papers · 1 filter
ASE2SPRKKR: a unified Python framework integrating the Spin-Polarized Relativistic Korringa-Kohn-Rostoker method into the Atomic Simulation Environment
Ridha Eddhib, Matyáš Novák, Hubert Ebert +2
The Spin-Polarized Relativistic Korringa-Kohn-Rostoker (SPR-KKR) is an all-electron ab-initio multiple-scattering code that provides unique capabilities for treating chemical disor…
Emergence of a Bandgap in Nano-Scale Graphite: A Computational and Experimental Study
Sujinda Chaiyachad, Trung-Phuc Vo, Warakorn Jindata +12
Bandgaps in layered materials are critical for enabling functionalities such as tunable photodetection, efficient energy conversion, and nonlinear optical responses, which are esse…
Unveiling Fine Structure and Energy-driven Transition of Photoelectron Kikuchi Diffraction
Trung-Phuc Vo, Olena Tkach, Aki Pulkkinen +8
The intricate fine structure of Kikuchi diffraction plays a vital role in probing phase transformations and strain distributions in functional materials, particularly in electron m…
Two-dimensional to bulk crossover of the WSe electronic band structure
Patrick Le Fèvre, Raphaël Salazar, Matthieu Jamet +8
Transition Metal Dichalcogenides (TMD) are layered materials obtained by stacking two-dimensional sheets weakly bonded by van der Waals interactions. In bulk TMD, band dispersions…