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Reply to "Comment on 'Band structure engineering of graphene by strain: First-principles calculations'"
被引:21
|作者:
Gui, Gui
Li, Jin
Zhong, Jianxin
[1
]
机构:
[1] Xiangtan Univ, Lab Quantum Engn & Micronano Energy Technol, Xiangtan 411105, Hunan, Peoples R China
关键词:
D O I:
10.1103/PhysRevB.80.167402
中图分类号:
T [工业技术];
学科分类号:
08 ;
摘要:
We reply to the Comment by Farjam and Rafii-Tabar [Phys. Rev. B 80, 167401 (2009)] on our paper [Phys. Rev. B 78, 075435 (2008)]. We show that the gap opening found in our paper is due to the use of a small number of k points in the calculation which prevents revealing the sharp contact of the two bands near K or R. Once a large number of k points is used, the density-functional theory (DFT) VASP codes give the same conclusion as obtained by Farjam and Rafii-Tabar by using the QUANTUM-ESPRESSO codes, namely, there is no gap opening in the band structure of graphene under small planar strain. We also point out that all other results in our paper remain correct, except for the conclusion of the gap opening. The results demonstrate the importance of using a large number of k points for determining the gap width of the band structure of graphene under strain as well as the validity of the DFT VASP codes for the system.
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