Calculation of semiconductor band gaps with the M06-L density functional

Yan Zhao; Donald G. Truhlar

doi:10.1063/1.3076922

Calculation of semiconductor band gaps with the M06-L density functional

Yan Zhao, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

62 Scopus citations

Abstract

The performance of the M06-L density functional has been tested for band gaps in seven semiconductors plus diamond and MgO. Comparison with the local spin density approximation (LSDA), Becke-Lee-Yang-Parr (BLYP), Perdew-Burke-Eernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and Heyd-Scuseria-Ernzerhof (HSE) functionals shows that M06-L has improved performance for calculating band gaps as compared to other local functionals, but it is less accurate than the screened hybrid HSE functional for band gaps.

Original language	English (US)
Article number	074103
Journal	Journal of Chemical Physics
Volume	130
Issue number	7
DOIs	https://doi.org/10.1063/1.3076922
State	Published - 2009

Bibliographical note

Funding Information:
This work was supported in part by the Air Force Office of Scientific Research (orbital-dependant density functionals), by the National Science Foundation under Grant No. CHE07-04974 (complex systems), and by the Office of Naval Research under Award No. N00014-05-0538 (software tools).

Copyright:
Copyright 2009 Elsevier B.V., All rights reserved.

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abstract = "The performance of the M06-L density functional has been tested for band gaps in seven semiconductors plus diamond and MgO. Comparison with the local spin density approximation (LSDA), Becke-Lee-Yang-Parr (BLYP), Perdew-Burke-Eernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and Heyd-Scuseria-Ernzerhof (HSE) functionals shows that M06-L has improved performance for calculating band gaps as compared to other local functionals, but it is less accurate than the screened hybrid HSE functional for band gaps.",

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Calculation of semiconductor band gaps with the M06-L density functional

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