• 文献标题:   Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene
  • 文献类型:   Article
  • 作  者:   DE ANDRES PL, GUINEA F, KATSNELSON MI
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Donostia Int Phys Ctr
  • 被引频次:   23
  • DOI:   10.1103/PhysRevB.86.245409
  • 出版年:   2012

▎ 摘  要

Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single-and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under stress can be related to the anomalous thermal expansion via a simple model based in classical elasticity theory [P. L. de Andres, F. Guinea, and M. I. Katsnelson, Phys. Rev. B 86, 144103 (2012)]. Under compression, flexural modes are responsible for a long-wavelength rippling with a large amplitude and a marked anharmonic behavior. This is compared with corrugations created by thermal fluctuations and the adsorption of a light impurity (hydrogen). Typical values for the later are in the sub-Angstrom regime, while maximum corrugations associated to bending modes quickly increase up to a few Angstroms under a compressive stress, due to the intrinsic instability of flexural modes. DOI: 10.1103/PhysRevB.86.245409