Band gap of carbon nanotube is dependent of cell size |
- Date: 2010/05/26 10:15
- Name: Dinh Loc Duong
<mambom1902@yahoo.com>
- Dear Prof. T.Ozaki and all users,
I calculate the band structure of carbon nanotube (10,0) with double primitive cell (80 atoms) and triple primitive cell (120 atom). The band structure give the gap is 0.95 and 0.8 eV from GGA (PP from data06 PBE).
I check the bandgap with differrent kpoint and energy cut-off but this phenomenon is untill appeared.
Could you give me some instructions to solve this problem?
I appreciate to any you helps.
Sincerely,
Duong Dinh Loc
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