Ab-initio study of planar strain on electronic structure properties of graphene sheets with nanoholes

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• 作者：A. A. Shokri (1)
  E. Keshavarz Safari (1) (2)
  
  1. Department of Physics ; Payame Noor University ; P.O. Box 19395-3697 ; Tehran ; Iran
  2. Department of Physics ; Bu-Ali Sina University ; P.O. Box 65174 ; Hamedan ; Iran
  
• 关键词：Graphene ; Nanoholes ; Ab ; initio method ; Electronic properties ; 79.60.Jv ; 73.23.Ad ; 72.15.Rn ; 73.40.Gk
• 刊名：Indian Journal of Physics
• 出版年：2015
• 出版时间：January 2015
• 年：2015
• 卷：89
• 期：1
• 页码：23-29
• 全文大小：3,867 KB
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• 刊物类别：Physics and Astronomy
• 刊物主题：Physics
  Astronomy
  Astronomy, Astrophysics and Cosmology
  Physics
  
• 出版者：Springer India
• ISSN：0974-9845

文摘

We use an ab-initio method to calculate the electronic structure properties of graphene with several kinds of nanoholes features (topological defects) in presence of planar strain distributions. Calculations are performed by using first-principles method in framework of the density functional theory as implemented in VASP software. Generalized gradient approximation is considered for the exchange-correlation functional. By applying a full spin polarized description to the system, we demonstrate that the nanoholes (antidot lattice) create the magnetic moment, which change with different intensity of the planar strain on the sheet. Magnetic nature of these intrinsic carbon defects suggests that it is important to understand their role in recently observed magnetism in graphene systems with periodic nanoholes.