论文标题
在逼真的材料中,平衡和平衡过度过度的自由语音自我能源
Equilibrium and out-of-equilibrium over-screening free phonon self-energy in realistic materials
论文作者
论文摘要
在像Fröhlich's这样的模型汉密尔顿人中,假定电子相互作用是从一开始就筛选的。当使用最新的密度函数扰动理论作为起点时获得这种相互作用时也会发生同样的情况。在这项工作中,我正式证明了这些方法受到严重的过度筛选误差的影响。通过使用不平衡的多体技术,我讨论了如何将多体方法与密度功能扰动理论合并,以纠正过度筛分误差。通过下折叠确切的Baym-Kadanoff方程,获得了对称静态筛选的声子自我能源。此处提出的静态筛选近似显示具有相同的长距离空间极限的确切自我能源,并尊重波动散失定理。相反,在文献中常用的双重筛选近似值,以筛选过度筛选,以违反多种多体性能并具有错误的空间长距离衰减。根据扩展模型FröhlichHamiltonian的精确解决方案测试了所提出的近似值的准确性,并将其应用于范式材料:MGB $ _2 $。我发现目前的处理将线宽提高了$ 57 \%$,就以前报告的异常$ e_ {2g} $模式而言。我进一步发现,$ a_ {2u} $模式也是异常的(它的强耦合被过度屏幕表达式完全消除)。目前的结果是基于最新方法的深度问题方法,并影响了多种领域,例如导热率,声音不稳定性和非平衡晶格动力学。
In model Hamiltonians, like Fröhlich's, the electron-phonon interaction is assumed to be screened from the beginning. The same occurs when this interaction is obtained by using the state-of-the-art density functional perturbation theory as starting point. In this work I formally demonstrate that these approaches are affected by a severe over-screening error. By using an out-of-equilibrium Many-Body technique I discuss how to merge the many-body approach with density-functional perturbation theory in order to correct the over-screening error. A symmetric statically screened phonon self-energy is obtained by down-folding the exact Baym-Kadanoff equations. The statically screened approximation proposed here is shown to have the same long-range spatial limit of the exact self-energy and to respect the fluctuation-dissipation theorem. The doubly screened approximation, commonly used in the literature, is shown, instead, to be over-screened, to violate several Many-Body properties and to have a wrong spatial long-range decay. The accuracy of the proposed approximation is tested against the exact solution of an extended model Fröhlich Hamiltonian and it is applied to a paradigmatic material: MgB$_2$. I find that the present treatment enhances the linewidths by $57 \%$ with respect to what has been previously reported for the anomalous $E_{2g}$ mode. I further discover that the $A_{2u}$ mode is also anomalous (its strong coupling being completely quenched by the over-screened expression). The present results deeply question methods based on state-of-the-art approaches and impact a wide range of fields such as thermal conductivity, phononic instabilities and non-equilibrium lattice dynamics.