Kavli Affiliate: Jeffrey B. Neaton
| First 5 Authors: Francisca Sagredo, María Camarasa-Gómez, Francesco Ricci, Aurélie Champagne, Leeor Kronik
| Summary:
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)-(2×1) and Ge(111)-(2×1) 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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