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Density functional theory analysis of flexural modes, elastic constants,and corrugations in strained graphene

机译：应变石墨烯的弯曲模式，弹性常数和波纹的密度泛函理论分析

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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)1. 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.
机译：从头算密度函数理论已用于分析单层和双层石墨烯的弯曲模式，弹性常数和原子波纹。弯曲模式的频率对压应力敏感。通过基于经典弹性理论的简单模型，可以将其在应力下的变化与异常热膨胀相关联[P。 L. de Andres，F。几内亚和M.I. Katsnelson，物理学。修订版B 86，144103（2012）1。在压缩下，挠曲模导致大振幅的长波波纹和明显的非谐行为。将其与由热波动和轻杂质（氢）的吸附产生的波纹相比较。后者的典型值在亚埃斯制范围内，而与弯曲模式相关的最大波纹在挠性应力的作用下会由于弯曲模式的固有不稳定性而迅速增加至几埃。

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  • 来源
    《Physical review》 |2012年第24期|245409.1-245409.5|共5页
  • 作者

    P. L. de Andres; F. Guinea; M. I. Katsnelson;

  • 作者单位

    Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 Donostia, Spain,Institute de Ciencia de Materiales de Madrid (CSIC), Cantoblanco, 28049 Madrid, Spain, and Radboud University Nijmegen, Institute for Molecules and Materials, Hevendaalseweg 135, 6525AJ NIjmegen, The Netherlands;

    Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 Donostia, Spain,Institute de Ciencia de Materiales de Madrid (CSIC), Cantoblanco, 28049 Madrid, Spain, and Radboud University Nijmegen, Institute for Molecules and Materials, Hevendaalseweg 135, 6525AJ NIjmegen, The Netherlands;

    Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 Donostia, Spain,Institute de Ciencia de Materiales de Madrid (CSIC), Cantoblanco, 28049 Madrid, Spain, and Radboud University Nijmegen, Institute for Molecules and Materials, Hevendaalseweg 135, 6525AJ NIjmegen, The Netherlands;

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