The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces
arXiv:2503.10962 · doi:10.1021/acs.jctc.5c00160
Abstract
Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally-tuned range-separated hybrid functionals, focusing on the reconstructed Si(111)-(2x1) and Ge(111)-(2x1) surfaces. We show that certain hybrid functionals can accurately predict the surface-state and bulk fundamental and optical gaps, as well as projected band structures of these surfaces, by combining ground-state and time-dependent density functional theory.
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