Dopant impurity potentials determined by ab initio supercell density functional theory calculations are used to calculate the optical conductivity of overdoped ${\mathrm{La}}_{2-x}{\mathrm{Sr}}_x{\mathrm{CuO}}_4$ (LSCO) and ${\mathrm{Tl}}_2{\mathrm{Ba}}_2{\mathrm{CuO}}_{6+\delta }$ (Tl-2201) in the superconducting and normal states. Vertex corrections are included to account for the effect of forward scattering on two-particle properties. This approach was previously shown to provide good, semiquantitative agreement with measurements of superfluid density in LSCO. Here we compare calculations of conductivity with measurements of terahertz conductivity on LSCO using identical impurity, band, and correlation parameters and find similarly good correspondence with experiment. In the process, we delineate the impact of the different disorder mechanisms on single-particle and transport relaxation processes. In particular, we reveal the critical role of apical oxygen vacancies in transport scattering and show that transport relaxation rates in LSCO are significantly reduced when apical oxygen vacancies are annealed out. These considerations are shown to be crucial for understanding the variability of experimental results for overdoped LSCO in samples of nominally identical doping but different types. Finally, we give predictions for Tl-2201 terahertz conductivity experiments.

中文翻译：

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从头开始平面外杂质势的过掺杂铜酸盐的光电导率

使用从头算超晶胞密度泛函理论计算确定的掺杂剂杂质势来计算过掺杂的光导率${拉}_{2-X}{锶}_X{\mathrm{氧化铜}}_4$（LSCO）和${铊}_2{巴}_2{\mathrm{氧化铜}}_{6+\delta }$（Tl-2201）处于超导和正常状态。包括顶点校正以考虑前向散射对两粒子属性的影响。之前的研究表明，这种方法与 LSCO 中的超流体密度测量结果具有良好的半定量一致性。在这里，我们使用相同的杂质、能带和相关参数，将电导率的计算与 LSCO 上太赫兹电导率的测量进行比较，并发现与实验的类似良好的对应关系。在此过程中，我们描述了不同无序机制对单粒子和输运弛豫过程的影响。特别是，我们揭示了顶端氧空位在传输散射中的关键作用，并表明当顶端氧空位退火时，LSCO 中的传输弛豫率显着降低。这些考虑因素对于理解名义上相同掺杂但不同类型的样品中过掺杂 LSCO 的实验结果的可变性至关重要。最后，我们对 Tl-2201 太赫兹电导率实验进行了预测。