The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces

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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Cited by in corpus (4)

• A Snapshot of Time-Dependent Density-Functional Theory
• Implementation of the hybrid exchange-correlation functionals in the SIESTA code
• Foundations of the ionization potential condition for localized electron removal in density functional theory
• On the origin of bulk-related anisotropies in surface optical spectra