磷烯
声子
抗弯刚度
波长
弹性(物理)
密度泛函理论
材料科学
从头算
石墨烯
谱线
弹性模量
分子物理学
凝聚态物理
物理
量子力学
纳米技术
光电子学
复合材料
作者
Dan Liu,A. G. Every,David Tománek
出处
期刊:Physical review
[American Physical Society]
日期:2016-10-24
卷期号:94 (16)
被引量:55
标识
DOI:10.1103/physrevb.94.165432
摘要
As an alternative to atomistic calculations of long-wavelength acoustic modes of atomically thin layers, which are known to converge very slowly, we propose a quantitatively predictive and physically intuitive approach based on continuum elasticity theory. We describe a layer, independent of its thickness, by a membrane and characterize its elastic behavior by a $(3\ifmmode\times\else\texttimes\fi{}3)$ elastic matrix as well as the flexural rigidity. We present simple quantitative expressions for frequencies of long-wavelength acoustic modes, which we determine using two-dimensional elastic constants calculated by ab initio density functional theory. The calculated spectra accurately reproduce observed and calculated long-wavelength phonon spectra of graphene and phosphorene, the monolayer of black phosphorus. Our approach also correctly describes the observed dependence of the radial breathing mode frequency on the diameters of carbon fullerenes and nanotubes.
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