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. Kawamata; Y. Koike; T. Kondo; O. J. Lipscombe; S. M. Hayden; M. Ishikado; H. Eisaki; T. Neupert; J. Chang

doi:10.1103/PhysRevB.99.224509

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. Kawamata

Y. Koike, T. Kondo, O. J. Lipscombe, S. M. Hayden, M. Ishikado, H. Eisaki, T. Neupert, J. Chang

^*Corresponding author for this work

School of Physics

Research output: Contribution to journal › Article (Academic Journal) › peer-review

24 Citations (Scopus)

409 Downloads (Pure)

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 (La_1.59Eu_0.2Sr_0.21CuO₄, La_1.77Sr_0.23CuO₄, Bi_1.74Pb_0.38Sr_1.88CuO6+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 language	English
Article number	224509
Number of pages	8
Journal	Physical Review B
Volume	99
Issue number	22
DOIs	https://doi.org/10.1103/PhysRevB.99.224509
Publication status	Published - 17 Jun 2019

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https://arxiv.org/abs/1903.00301

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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., ... Chang, J. (2019). Band structure of overdoped cuprate superconductors: Density functional theory matching experiments. Physical Review B, 99(22), Article 224509. https://doi.org/10.1103/PhysRevB.99.224509

@article{38ec62d80f264a219e6071915868865a,

title = "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 (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.",

author = "Kramer, \{K. P.\} and M. Horio and Tsirkin, \{S. S.\} and Y. Sassa and K. Hauser and Matt, \{C. E.\} and D. Sutter and A. Chikina and Schr{\"o}ter, \{N. B.M.\} and Krieger, \{J. A.\} and T. Schmitt and Strocov, \{V. N.\} and Plumb, \{N. C.\} and M. Shi and S. Pyon and T. Takayama and H. Takagi and T. Adachi and T. Ohgi and T. Kawamata and Y. Koike and T. Kondo and Lipscombe, \{O. J.\} and Hayden, \{S. M.\} and M. Ishikado and H. Eisaki and T. Neupert and J. Chang",

year = "2019",

month = jun,

day = "17",

doi = "10.1103/PhysRevB.99.224509",

language = "English",

volume = "99",

journal = "Physical Review B",

issn = "2469-9950",

publisher = "American Physical Society (APS)",

number = "22",

}

Kramer, KP, Horio, M, Tsirkin, SS, Sassa, Y, Hauser, K, Matt, CE, Sutter, D, Chikina, A, Schröter, NBM, Krieger, JA, Schmitt, T, Strocov, VN, Plumb, NC, Shi, M, Pyon, S, Takayama, T, Takagi, H, Adachi, T, Ohgi, T, Kawamata, T, Koike, Y, Kondo, T, Lipscombe, OJ, Hayden, SM, Ishikado, M, Eisaki, H, Neupert, T & Chang, J 2019, 'Band structure of overdoped cuprate superconductors: Density functional theory matching experiments', Physical Review B, vol. 99, no. 22, 224509. https://doi.org/10.1103/PhysRevB.99.224509

TY - JOUR

T1 - Band structure of overdoped cuprate superconductors

T2 - Density functional theory matching experiments

AU - Kramer, K. P.

AU - Horio, M.

AU - Tsirkin, S. S.

AU - Sassa, Y.

AU - Hauser, K.

AU - Matt, C. E.

AU - Sutter, D.

AU - Chikina, A.

AU - Schröter, N. B.M.

AU - Krieger, J. A.

AU - Schmitt, T.

AU - Strocov, V. N.

AU - Plumb, N. C.

AU - Shi, M.

AU - Pyon, S.

AU - Takayama, T.

AU - Takagi, H.

AU - Adachi, T.

AU - Ohgi, T.

AU - Kawamata, T.

AU - Koike, Y.

AU - Kondo, T.

AU - Lipscombe, O. J.

AU - Hayden, S. M.

AU - Ishikado, M.

AU - Eisaki, H.

AU - Neupert, T.

AU - Chang, J.

PY - 2019/6/17

Y1 - 2019/6/17

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85068624240

U2 - 10.1103/PhysRevB.99.224509

DO - 10.1103/PhysRevB.99.224509

M3 - Article (Academic Journal)

AN - SCOPUS:85068624240

SN - 2469-9950

VL - 99

JO - Physical Review B

JF - Physical Review B

IS - 22

M1 - 224509

ER -

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

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