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

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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.

Original languageEnglish (US)
Article number074103
JournalJournal of Chemical Physics
Volume130
Issue number7
DOIs
StatePublished - 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).

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