Abstract
Dopant impurity potentials determined by ab initio supercell density functional theory calculations are used to calculate the optical conductivity of overdoped La2-xSrxCuO4 (LSCO) and Tl2Ba2CuO6+δ (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.
| Original language | English |
|---|---|
| Article number | 174519 |
| Journal | Physical Review B |
| Volume | 109 |
| Issue number | 17 |
| DOIs | |
| State | Published - May 1 2024 |
Funding
We are grateful for useful discussions with N. P. Armitage, J. S. Dodge, S. A. Kivelson, T. A. Maier, D. J. Scalapino, J. E. Sonier, and J. M. Tranquada. D.M.B. acknowledges financial support from the Natural Science and Engineering Research Council of Canada. P.J.H. acknowledges support from Grant No. NSF-DMR-1849751. V.M. was supported by NSFC Grant No. 11674278 and by the priority program of the Chinese Academy of Sciences, Grant No. XDB28000000. The first-principles calculations in this work (X.K. and T.B.) were conducted at the Center for Nanophase Materials Sciences and used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. In addition we used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. DOE under Contract No. DE-AC02-05CH11231.