# Band Structure of Overdoped Cuprate Superconductors: Density Functional Theory Matching Experiments

## TL;DR

This study uses angle-resolved photoemission spectroscopy to analyze the band structure of various overdoped cuprate superconductors, demonstrating that density functional theory accurately predicts their electronic properties.

## Contribution

The paper provides a comprehensive experimental and theoretical analysis showing DFT's effectiveness in modeling the band structure of overdoped cuprates across different materials.

## Key findings

- Correlation between $d_{3z^2-r^2}$ band energy and apical oxygen distance.
- Identification of $e_g$ and $t_{2g}$ bands using polarization analysis.
- Excellent agreement between DFT calculations and experimental data.

## 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-doped cuprate superconductors (La$_{1.59}$Eu$_{0.2}$Sr$_{0.21}$CuO$_4$, La$_{1.77}$Sr$_{0.23}$CuO$_4$, Bi$_{1.74}$Pb$_{0.38}$Sr$_{1.88}$CuO$_{6+\delta}$, Tl$_{2}$Ba$_{2}$CuO$_{6+\delta}$, and Pr$_{1.15}$La$_{0.7}$Ce$_{0.15}$CuO$_{4}$) have been studied with special focus on the bands with predominately $d$-orbital character. Using light polarization analysis, the $e_g$ and $t_{2g}$ bands are identified across these materials. A clear correlation between the $d_{3z^2-r^2}$ band energy and the apical oxygen distance $d_\mathrm{A}$ is demonstrated. Moreover, the compound dependence of the $d_{x^2-y^2}$ band bottom and the $t_{2g}$ band top is revealed. 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.