Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 7, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3076922
Keywords
density functional theory; diamond; elemental semiconductors; energy gap; gallium arsenide; germanium; III-V semiconductors; II-VI semiconductors; indium compounds; magnesium compounds; silicon; silicon compounds; wide band gap semiconductors; zinc compounds
Funding
- Air Force Office of Scientific Research
- National Science Foundation [CHE07-04974]
- Office of Naval Research [N00014-05-0538]
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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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