DOI: 10.1063/1.2955460. Accurate solid-state band gaps via screened hybrid electronic structure calculations

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

10.1063/1.2955460

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Brothers, E. N., Izmaylov, A. F., Normand, J. O., Barone, V., & Scuseria, G. E. (2008). Accurate solid-state band gaps via screened hybrid electronic structure calculations. The Journal of Chemical Physics, 129(1).

Authors 5

Edward N. Brothers (first)
Artur F. Izmaylov (additional)
Jacques O. Normand (additional)
Verónica Barone (additional)
Gustavo E. Scuseria (additional)

References 49 Referenced 162

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See EPAPS Document No. E-JCPSA6-129-806826 for basis set information. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.

Dates

Type	When
Created	17 years, 1 month ago (July 10, 2008, 2:47 p.m.)
Deposited	2 years, 1 month ago (July 27, 2023, 4:35 p.m.)
Indexed	1 week, 1 day ago (Aug. 19, 2025, 6:02 a.m.)
Issued	17 years, 1 month ago (July 2, 2008)
Published	17 years, 1 month ago (July 2, 2008)
Published Online	17 years, 1 month ago (July 2, 2008)
Published Print	17 years, 1 month ago (July 7, 2008)

Funders 0

None

BibTeX

@article{Brothers_2008, title={Accurate solid-state band gaps via screened hybrid electronic structure calculations}, volume={129}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2955460}, DOI={10.1063/1.2955460}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Brothers, Edward N. and Izmaylov, Artur F. and Normand, Jacques O. and Barone, Verónica and Scuseria, Gustavo E.}, year={2008}, month=jul }

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      "URL": "https://pubs.aip.org/jcp/article/129/1/011102/829498/Accurate-solid-state-band-gaps-via-screened-hybrid"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2008,
        7,
        2
      ]
    ]
  },
  "references-count": 49,
  "journal-issue": {
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          7
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  "URL": "http://dx.doi.org/10.1063/1.2955460",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
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        7,
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  "article-number": "011102"
}