4 papers · 1 filter
Square Net TaSiAs Nanowires with Topological Surface Conduction and Linear Magnetoresistance
Anand Roy, Ofek Goldreich, Guy Ohad +7
Square-net topological materials exhibit various interesting properties arising from the interplay of their structural diversity, topologically protected bands and different possib…
Automated Workflow for Non-Empirical Wannier-Localized Optimal Tuning of Range-Separated Hybrid Functionals
Stephen E. Gant, Francesco Ricci, Guy Ohad +3
We introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have…
Resolving Contradictory Estimates of Band Gaps of Bulk PdSe: A Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Density Functional Theory Study
Fred Florio, MarÃa Camarasa-Gómez, Guy Ohad +3
Palladium diselenide (PdSe) -- a layered van der Waals material -- is attracting significant attention for optoelectronics due to the wide tunability of its band gap from the i…
Electronic and Optical Excitations in van der Waals Materials from a Non-Empirical Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Functional
MarÃa Camarasa-Gómez, Stephen E. Gant, Guy Ohad +3
Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is a long-standing challenge for density functional theory. The recently proposed Wannier…