Calculation of semiconductor band gaps with the M06-L density functional.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 130 7 شماره
صفحات -
تاریخ انتشار 2009