Physical Review Research (Jul 2022)

Estimation of the on-site Coulomb potential and covalent state in La_{2}CuO_{4} by muon spin rotation and density functional theory calculations

  • Muhammad Redo Ramadhan,
  • Budi Adiperdana,
  • Irwan Ramli,
  • Dita Puspita Sari,
  • Anita Eka Putri,
  • Utami Widyaiswari,
  • Harison binti Rozak,
  • Wan Nurfadhilah Zaharim,
  • Azwar Manaf,
  • Budhy Kurniawan,
  • Mohamed Ismail Mohamed-Ibrahim,
  • Shukri Sulaiman,
  • Takayuki Kawamata,
  • Tadashi Adachi,
  • Yoji Koike,
  • Isao Watanabe

DOI
https://doi.org/10.1103/PhysRevResearch.4.033044
Journal volume & issue
Vol. 4, no. 3
p. 033044

Abstract

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The on-site Coulomb potential, U, and the covalent state of electronic orbitals play key roles for the Cooper pair symmetry and exotic electromagnetic properties of high-T_{c} superconducting cuprates. In this paper, we demonstrate a way to determine the value of U and present the whole picture of the covalent state of Cu spins in the mother system of the La-based high-T_{c} superconducting cuprate, La_{2}CuO_{4}, by combining the muon spin rotation (μSR) and the density functional theory (DFT) calculation. We reveal local deformations of the CuO_{6} octahedron followed by changes in Cu-spin distributions caused by the injected muon. Adjusting the DFT and μSR results, U and the minimum charge-transfer energy between the upper Hubbard band and the O 2p band were optimized to be 4.87(4) and 1.24(1) eV, respectively.