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

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

Research output: Contribution to journalArticle

114 Citations (Scopus)

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 - 2008
Externally publishedYes

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Band structure
Electronic structure
energy bands
Energy gap
electronic structure
solid state
Excitation energy
functionals
Light absorption
Density functional theory
optical spectrum
Absorption spectra
Screening
optical absorption
screening
absorption spectra
predictions
excitation
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Accurate solid-state band gaps via screened hybrid electronic structure calculations. / Brothers, Edward; Izmaylov, Artur F.; Normand, Jacques O.; Barone, Verónica; Scuseria, Gustavo E.

In: Journal of Chemical Physics, Vol. 129, No. 1, 011102, 2008.

Research output: Contribution to journalArticle

Brothers, Edward ; Izmaylov, Artur F. ; Normand, Jacques O. ; Barone, Verónica ; Scuseria, Gustavo E. / Accurate solid-state band gaps via screened hybrid electronic structure calculations. In: Journal of Chemical Physics. 2008 ; Vol. 129, No. 1.
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