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arXiv 2312.16632cond-mat.supr-concond-mat.str-el

基于第一性原理面外杂质势的过掺杂铜氧化物光学电导率

Optical conductivity of overdoped cuprates from ab-initio out-of-plane impurity potentials

D. M. Broun, H. U. Özdemir, Vivek Mishra, N. R. Lee-Hone, Xiangru Kong, T. Berlijn, P. J. Hirschfeld

AI总结:

该研究利用第一性原理超胞DFT杂质势并结合顶点修正计算过掺杂LSCO与Tl-2201的光学电导率,解释顶端氧空位对输运散射的关键作用并预测Tl-2201实验结果。

摘要:

由第一性原理超胞DFT计算确定的掺杂杂质势,被用于计算过掺杂LSCO和Tl-2201在超导态与正常态下的光学电导率。研究纳入了顶点修正,以说明前向散射对两粒子性质的影响。此前已证明,该方法能够与LSCO中超流密度的测量结果取得良好的半定量一致。本文在采用相同杂质、能带和关联参数的条件下,将电导率计算与LSCO的THz电导率测量进行比较,并发现其与实验具有同样良好的对应关系。在此过程中,我们阐明了不同无序机制对单粒子弛豫过程和输运弛豫过程的影响。特别地,我们揭示了顶端氧空位在输运散射中的关键作用,并表明当顶端氧空位经退火被消除时,LSCO中的输运弛豫率显著降低。这些考虑被证明对于理解过掺杂LSCO实验结果在名义掺杂相同但类型不同的样品之间的变异性至关重要。最后,我们给出了针对Tl-2201 THz电导率实验的预测。

英文摘要:

Dopant impurity potentials determined by ab-initio supercell DFT calculations are used to calculate the optical conductivity of overdoped LSCO and 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 THz 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 on overdoped LSCO in samples of nominally identical doping but different types. Finally, we give predictions for Tl-2201 THz conductivity experiments.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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