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Calculation of semiconductor band gaps with the M06-L density functional.
- Source :
-
Journal of Chemical Physics . 2/21/2009, Vol. 130 Issue 7, p074103. 3p. 2 Charts. - Publication Year :
- 2009
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 130
- Issue :
- 7
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 53472797
- Full Text :
- https://doi.org/10.1063/1.3076922