Band structure of overdoped cuprate superconductors: Density functional theory matching experiments

K. P. Kramer*, M. Horio, S. S. Tsirkin, Y. Sassa, K. Hauser, C. E. Matt, D. Sutter, A. Chikina, N. B.M. Schröter, J. A. Krieger, T. Schmitt, V. N. Strocov, N. C. Plumb, M. Shi, S. Pyon, T. Takayama, H. Takagi, T. Adachi, T. Ohgi, T. KawamataY. Koike, T. Kondo, O. J. Lipscombe, S. M. Hayden, M. Ishikado, H. Eisaki, T. Neupert, J. Chang

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

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Abstract

A comprehensive angle-resolved photoemission spectroscopy study of the band structure in single-layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-overdoped cuprate superconductors (La1.59Eu0.2Sr0.21CuO4, La1.77Sr0.23CuO4, Bi1.74Pb0.38Sr1.88CuO6+δ, Tl2Ba2CuO6+δ, and Pr1.15La0.7Ce0.15CuO4) have been studied with special focus on the bands with a predominately d-orbital character. Using a light polarization analysis, the eg and t2g bands are identified across these materials. A clear correlation between the d3z2-r2 band energy and the apical oxygen distance dA is demonstrated. Moreover, the compound dependence of the dx2-y2 band bottom and the t2g band top is revealed. A direct comparison to density functional theory (DFT) calculations employing hybrid exchange-correlation functionals demonstrates excellent agreement. We thus conclude that the DFT methodology can be used to describe the global band structure of overdoped single-layer cuprates on both the hole- and electron-doped side.

Original languageEnglish
Article number224509
Number of pages8
JournalPhysical Review B
Volume99
Issue number22
DOIs
Publication statusPublished - 17 Jun 2019

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