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

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