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Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional

J. Chem. Phys. 123, 174101 (2005); doi:10.1063/1.2085170

Published 28 October 2005

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Jochen Heyd, Juan E. Peralta, and Gustavo E. Scuseria
Department of Chemistry, Rice University, Houston, Texas 77005-1892

Richard L. Martin
Theoretical Division and Seaborg Institute for Transactinium Science, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
This work assesses the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional for the prediction of lattice constants and band gaps using a set of 40 simple and binary semiconductors. An extensive analysis of both basis set and relativistic effects is given. Results are compared with established pure density functionals. For lattice constants, HSE outperforms local spin-density approximation (LSDA) with a mean absolute error (MAE) of 0.037 Å for HSE vs 0.047 Å for LSDA. For this specific test set, all pure functionals tested produce MAEs for band gaps of 1.0–1.3 eV, consistent with the very well-known fact that pure functionals severely underestimate this property. On the other hand, HSE yields a MAE smaller than 0.3 eV. Importantly, HSE correctly predicts semiconducting behavior in systems where pure functionals erroneously predict a metal, such as, for instance, Ge. The short-range nature of the exchange integrals involved in HSE calculations makes their computation notably faster than regular hybrid functionals. The current results, paired with earlier work, suggest that HSE is a fast and accurate alternative to established density functionals, especially for solid state calculations. ©2005 American Institute of Physics
History: Received 4 August 2005; accepted 31 August 2005; published 28 October 2005
Permalink: http://link.aip.org/link/?JCPSA6/123/174101/1
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Supplemental Material

KEYWORDS and PACS

Keywords
PACS
  • 61.66.Fn
    Crystal structure of specific inorganic compounds
  • 61.66.Bi
    Crystal structure of specific elemental solids
  • 73.20.At
    Surface states, band structure, electron density of states
  • 71.20.Mq
    Electronic structure of crystalline elemental semiconductors
  • 71.20.Nr
    Electronic structure of crystalline semiconductor compounds
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • 71.15.Rf
    Relativistic effects (condensed matter electronic structure)
  • YEAR: 2005

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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