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

Kramer, K P; Horio, M; Tsirkin, S S; Sassa, Y; Hauser, K; Matt, C E; Sutter, D; Chikina, A; Schröter, N B M; Krieger, J A; Schmitt, T; Strocov, V N; Plumb, N C; Shi, M; Pyon, S; Takayama, T; Takagi, H; Adachi, T; Ohgi, T; Kawamata, T; Koike, Y; Kondo, T; Lipscombe, O J; Hayden, S M; Ishikado, M; Eisaki, H; Neupert, T; Chang, J (2019). Band structure of overdoped cuprate superconductors: Density functional theory matching experiments. Physical review. B, 99(22):224509.

## 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 (${\mathrm{La}}_{1.59}{\mathrm{Eu}}_{0.2}{\mathrm{Sr}}_{0.21}{\mathrm{CuO}}_{4}$, ${\mathrm{La}}_{1.77}{\mathrm{Sr}}_{0.23}{\mathrm{CuO}}_{4}$, ${\mathrm{Bi}}_{1.74}{\mathrm{Pb}}_{0.38}{\mathrm{Sr}}_{1.88}{\mathrm{CuO}}_{6+{\delta}}$, ${\mathrm{Tl}}_{2}{\mathrm{Ba}}_{2}{\mathrm{CuO}}_{6+{\delta}}$, 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 ${d}_{3{z}^{2}{-}{r}^{2}}$ 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. 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." name="description" /><meta content="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 (${\mathrm{La}}_{1.59}{\mathrm{Eu}}_{0.2}{\mathrm{Sr}}_{0.21}{\mathrm{CuO}}_{4}$, ${\mathrm{La}}_{1.77}{\mathrm{Sr}}_{0.23}{\mathrm{CuO}}_{4}$, ${\mathrm{Bi}}_{1.74}{\mathrm{Pb}}_{0.38}{\mathrm{Sr}}_{1.88}{\mathrm{CuO}}_{6+{\delta}}$, ${\mathrm{Tl}}_{2}{\mathrm{Ba}}_{2}{\mathrm{CuO}}_{6+{\delta}}$, 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 ${d}_{3{z}^{2}{-}{r}^{2}}$ 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. 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.

## 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 (${\mathrm{La}}_{1.59}{\mathrm{Eu}}_{0.2}{\mathrm{Sr}}_{0.21}{\mathrm{CuO}}_{4}$, ${\mathrm{La}}_{1.77}{\mathrm{Sr}}_{0.23}{\mathrm{CuO}}_{4}$, ${\mathrm{Bi}}_{1.74}{\mathrm{Pb}}_{0.38}{\mathrm{Sr}}_{1.88}{\mathrm{CuO}}_{6+{\delta}}$, ${\mathrm{Tl}}_{2}{\mathrm{Ba}}_{2}{\mathrm{CuO}}_{6+{\delta}}$, 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 ${d}_{3{z}^{2}{-}{r}^{2}}$ 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. 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." name="description" /><meta content="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 (${\mathrm{La}}_{1.59}{\mathrm{Eu}}_{0.2}{\mathrm{Sr}}_{0.21}{\mathrm{CuO}}_{4}$, ${\mathrm{La}}_{1.77}{\mathrm{Sr}}_{0.23}{\mathrm{CuO}}_{4}$, ${\mathrm{Bi}}_{1.74}{\mathrm{Pb}}_{0.38}{\mathrm{Sr}}_{1.88}{\mathrm{CuO}}_{6+{\delta}}$, ${\mathrm{Tl}}_{2}{\mathrm{Ba}}_{2}{\mathrm{CuO}}_{6+{\delta}}$, 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 ${d}_{3{z}^{2}{-}{r}^{2}}$ 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. 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.

## Statistics

### Citations

Dimensions.ai Metrics
8 citations in Web of Science®
7 citations in Scopus®

### Altmetrics

Detailed statistics

Item Type: Journal Article, refereed, original work 07 Faculty of Science > Physics Institute 530 Physics Physical Sciences > Electronic, Optical and Magnetic Materials Physical Sciences > Condensed Matter Physics English 17 June 2019 07 Aug 2019 09:41 29 Jul 2020 11:01 American Physical Society 2469-9950 © 2019 American Physical Society Green https://doi.org/10.1103/physrevb.99.224509

Preview
Content: Published Version
Filetype: PDF
Size: 1MB
View at publisher