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High-accuracy first-principles determination of the structural, vibrational and thermodynamical properties of diamond, graphite, and derivatives

机译：高精度第一原理确定结构，   金刚石，石墨和金刚石的振动和热力学性质   衍生品

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摘要

The structural, dynamical, and thermodynamical properties of diamond,graphite and layered derivatives (graphene, rhombohedral graphite) are computedusing a combination of density-functional theory (DFT) total-energycalculations and density-functional perturbation theory (DFPT) lattice dynamicsat the GGA-PBE level. Overall, very good agreement is found for the structuralproperties and phonon dispersions, with the exception of the c/a ratio ingraphite and the associated elastic constants and phonon dispersions. Both theC_33 elastic constant and the Gamma to A phonon dispersions are brought toclose agreement with available data once the experimental c/a is chosen for thecalculations. The thermal expansion, the temperature dependence of the elasticmoduli and the specific heat have been calculated via the quasi-harmonicapproximation. Graphite shows a distinctive in-plane negative thermal-expansioncoefficient that reaches the minimum around room temperature, in very goodagreement with experiments. Thermal contraction in graphene is found to bethree times as large; in both cases, ZA acoustic modes are shown to beresponsible for the contraction, in a direct manifestation of the membraneeffect predicted by Lifshitz over fifty years ago.
机译：金刚石，石墨和层状衍生物（石墨烯，菱面体石墨）的结构，动力学和热力学性质是通过在GGA-D上使用密度泛函理论（DFT）总能量计算和密度泛函摄动理论（DFPT）晶格动力学来计算的PBE级。总的来说，除了c / a比率的石墨和相关的弹性常数与声子分散体外，在结构特性和声子分散体方面都找到了很好的一致性。一旦选择了实验c / a进行计算，C_33弹性常数和Gamma至A声子色散都将与可用数据接近一致。热膨胀，弹性模量的温度依赖性和比热已经通过准谐波近似计算。石墨显示出独特的面内负热膨胀系数，在室温下达到最小值，与实验非常吻合。发现石墨烯中的热收缩是其的三倍。在这两种情况下，ZA声学模式都被认为是收缩的原因，这是五十年前Lifshitz预测的膜效应的直接表现。

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  • 作者

    Mounet, Nicolas; Marzari, Nicola;

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  • 年度 2004
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  • 原文格式 PDF
  • 正文语种 {"code":"en","name":"English","id":9}
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