论文标题

非扰动绿色的功能方法来确定电子光谱相互作用引起的电子光谱函数:应用于从弱耦合到强耦合的石墨烯模型

Non-perturbative Green's function method to determine the electronic spectral function due to electron-phonon interactions: Application to a graphene model from weak to strong coupling

论文作者

Nery, Jean Paul, Mauri, Francesco

论文摘要

在固态物理学中,电子相互作用(EPI)是许多现象的核心。通过Allen-Heine-Cardona理论,由于EPIP引起的电子特性的重新归一化理论已得到充分确立,通常应用于扰动理论的二阶(P2)。但是,这仅在弱耦合方面有效,而在许多材料中都有强烈的EPIP有效。尽管过去几年已经开始出现非扰动(NP)方法,但它们通常没有很好的合理性,而且尚不清楚它们在多大程度上重现了确切的理论。为了解决这个问题,我们提出了一种随机方法,用于评估绝热限制中的非扰动相互作用的绿色功能,并表明它等同于Feynman扩展到扰动中的所有订单。同样,通过定义自我能源,我们可以减少数值计算中所需的扩展效果,从而改善超级细胞大小的收敛性。此外,我们阐明是平均绿色的功能还是自我能源。然后,我们将方法应用于石墨烯紧密结合模型,并获得了几个有趣的结果:(i)通常被忽略的Debye-Waller项确实会影响费米速度的变化。 (ii)即使在室温下,对于某些K点,P2和NP的自我能力也有所不同,这提出了P2在其他材料中的工作状况的问题。 (iii)靠近狄拉克点,正和负能量峰合并。 (iv)在强耦合方面,在能量E = 0处出现峰值,这与以前关于石墨烯中疾病和定位的作品一致。 (v)在更强的耦合和更高的温度下,光谱函数变得更不对称。最后,在附录中,我们表明该方法相对于较弱的何时耦合并讨论其他技术方面时具有更好的收敛性能。

In solid state physics, the electron-phonon interaction (EPI) is central to many phenomena. The theory of the renormalization of electronic properties due to EPIs became well established with the theory of Allen-Heine-Cardona, usually applied to second order in perturbation theory (P2). However, this is only valid in the weak coupling regime, while strong EPIs have been reported in many materials. Although non-perturbative (NP) methods have started to arise in the last years, they are usually not well justified, and it is not clear to what degree they reproduce the exact theory. To address this issue, we present a stochastic approach for the evaluation of the non-perturbative interacting Green's function in the adiabatic limit, and show it is equivalent to the Feynman expansion to all orders in the perturbation. Also, by defining a self-energy, we can reduce the effect of broadening needed in numerical calculations, improving convergence in the supercell size. In addition, we clarify whether it is better to average the Green's function or self-energy. Then we apply the method to a graphene tight-binding model, and obtain several interesting results: (i) The Debye-Waller term, which is normally neglected, does affect the change of the Fermi velocity. (ii) The P2 and NP self-energies differ even at room temperature for some k-points, raising the question of how well P2 works in other materials. (iii) Close to the Dirac point, positive and negative energy peaks merge. (iv) In the strong coupling regime, a peak appears at energy E=0, which is consistent with previous works on disorder and localization in graphene. (v) The spectral function becomes more asymmetric at stronger coupling and higher temperatures. Finally, in the Appendix we show that the method has better convergent properties when the coupling is strong relative to when it is weak, and discuss other technical aspects.

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