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) |
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Article number | 074103 |
Journal | Journal of Chemical Physics |
Volume | 130 |
Issue number | 7 |
DOIs | |
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).