对“单层和双层石墨烯中晶格热导率的第一性原理计算”（arXiv：0902.0642）的评论
Comment on 'First principles calculation of lattice thermal conductivity in mono- and bi-layer graphene' (arXiv:0902.0642)
摘要：
在最近的预印本中，Kong等人，arXiv：0902.0642v1（2009）声称“从第一原理”计算单层和双层石墨烯的晶格热导率。主要的发现是，Umklapp限制的热导率仅略高于沿基面的高质量块状石墨的热导率，并且它并不强烈地依赖于原子层的数量。在这里，我们解释说，孔等人的计算使用了一个截断程序与“隐藏”的参数，截止频率的长波长声学声子，这基本上决定了最终的结果。与块状石墨不同，在石墨烯中引入长波声子的截止频率没有物理依据。这导致了对石墨烯晶格热导率的严重低估，以及对原子层数依赖性的错误结论。我们概述了计算石墨烯的晶格热导率的适当方法，这需要引入其他散射机制，以避免热导率积分的对数发散。
英文摘要：
In a recent preprint Kong et al, arXiv:0902.0642v1 (2009) claimed to calculate the lattice thermal conductivity of single and bi-layer graphene 'from first principles'. The main findings were that the Umklapp-limited thermal conductivity is only slightly higher than that of high-quality bulk graphite along the basal plane, and that it does not strongly depend on the number of atomic layers. Here we explain that the calculation of Kong et al used a truncation procedure with a 'hidden' parameter, a cut-off frequency for the long-wavelength acoustic phonons, which essentially determined the final result. Unlike in bulk graphite, there is no physical justification for introducing the cut-off frequency for the long wavelength phonons in graphene. It leads to substantial underestimation of graphene's lattice thermal conductivity and a wrong conclusion about the dependence on the number of atomic layers. We outline the proper way for calculating the lattice thermal conductivity of graphene, which requires an introduction of other scattering mechanisms to avoid a logarithmic divergence of the thermal conductivity integral.
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