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

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


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
JournalPhysical Review B
Issue number22
Publication statusPublished - 2019 Jun 17

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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