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.
Bibliographical noteFunding 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 2009 Elsevier B.V., All rights reserved.