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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Research Article| February 18 2009
Calculation of semiconductor band gaps with the M06-L density functional
Yan Zhao, Donald G. Truhlar; Calculation of semiconductor band gaps with the M06-L density functional. J. Chem. Phys. 21 February 2009; 130 (7): 074103. https://doi.org/10.1063/1.3076922
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