Accurate solid-state band gaps via screened hybrid electronic structure calculations

Edward N. Brothers, Artur F. Izmaylov, Jacques O. Normand, Verónica Barone, Gustavo E. Scuseria

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Abstract

The band energy differences of solids calculated with screened hybrid density functionals, such as the functional of Heyd-Scuseria-Ernzerhof (HSE), reproduce experimental band gaps with a high degree of accuracy. This unexpected result is here rationalized by observing that band energy differences obtained from generalized Kohn-Sham calculations with screened (short-range) Hartree-Fock-type exchange approach the excitation energies obtained via time-dependent density functional calculations with the corresponding unscreened functional. The latter are expected to be the accurate predictions of the experimental optical absorption spectra. While the optimum screening parameter (ω) is system dependent, the HSE standard value of ω=0.11 bohr-1 represents a reasonable compromise across diverse systems.

Original languageEnglish
Article number011102
JournalJournal of Chemical Physics
Volume129
Issue number1
DOIs
Publication statusPublished - 14 Jul 2008

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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