Showing cond-mat.mtrl-sciShow all
3 papers · 1 filter
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2025
Ultrafast Spontaneous Exciton Dissociation via Phonon Emission in BiVO
Stephen E. Gant, Antonios M. Alvertis, Christopher J. N. Coveney +3
Monoclinic bismuth vanadate (m-BiVO) is a promising indirect band gap semiconductor for photoelectrochemical water splitting, yet the characteristics of its low-lying photoexci…
cond-mat.mtrl-sci2025
Accurate Point Defect Energy Levels from Non-Empirical Screened Range-Separated Hybrid Functionals: the Case of Native Vacancies in ZnO
Sijia Ke, Stephen E. Gant, Leeor Kronik +1
We use density functional theory (DFT) with non-empirically tuned screened range-separated hybrid (SRSH) functionals to calculate the electronic properties of native zinc and oxyge…