46 citations · 95 across the 10 of their papers we have counts for
4 papers · 1 filter
Efficient band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
Rémi Pasquier, María Camarasa-Gómez, Anna-Sophia Hehn +2
We present a space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density respon…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Designable exciton mixing through layer alignment in WS-graphene heterostructures
Amir Kleiner, Daniel Hernangómez-Pérez, Sivan Refaely-Abramson
Optical properties of heterostructures composed of layered 2D materials, such as transition metal dichalcogenides (TMDs) and graphene, are broadly explored. Of particular interest…
Tunable magneto-optical properties in MoS via defect-induced exciton transitions
Tomer Amit, Daniel Hernangómez-Pérez, Galit Cohen +2
The presence of chalcogen vacancies in monolayer transition metal dichalcogenides (TMDs) leads to excitons with mixed localized-delocalized character and to reduced valley selectiv…