【摘 要】
：
采用Wannier-Fourier插值方法,我们在密度泛函微扰论(DFPT)的框架下完全实现了计算电-声子耦合矩阵的低标度方法.对于石墨烯,该方法给出了与前人不插值方法完全一致的结果.我
【出 处】
：
第十三届国际凝聚态理论与计算材料学会议(The 13th International Conference on Con
论文部分内容阅读
采用Wannier-Fourier插值方法,我们在密度泛函微扰论(DFPT)的框架下完全实现了计算电-声子耦合矩阵的低标度方法.对于石墨烯,该方法给出了与前人不插值方法完全一致的结果.我们将此方法应用于计算石墨炔体系的电-声子耦合矩阵,得到了包括Dirac锥之间的电子态的跃迁矩阵.我们详细分析了声学声子和光学声子的贡献,发现在常温下,声学声子散射对于迁移率的贡献占主导地位,得到的迁移率与用声学形变势近似得到的结果很接近,在较高温度下,应光学声子的贡献[1].
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