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arXiv · 2207.07926

Estimation of the on-site Coulomb potential 1 and covalent state in La2CuO4 by muon spin rotation 2 and density functional theory calculations

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

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-Tc 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-Tc superconducting cuprate, La2CuO4, by combining the muon spin rotation ({\mu}SR) and the density functional theory (DFT) calculation. We reveal local deformations of the CuO6 octahedron followed by changes in Cu-spin distributions caused by the injected muon. Adjusting the DFT and muSR 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.

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Muhammad Redo Ramadhan, Budi Adiperdana, Irwan Ramli, Dita Puspita Sari, Anita Eka Putri, Utami Wydiaiswari, Harion Rozak, Wan Nurfadhilah Zaharim, Azwar Manaf, Budhy Kurniawan Mohamed Ismail Mohamed-Ibrahim, Shukri Sulaiman, Takayuki Kawamata, Tadashi Adachi, Yoji Koike, Isao Watanabe. 2022-07-16. Estimation of the on-site Coulomb potential 1 and covalent state in La2CuO4 by muon spin rotation 2 and density functional theory calculations. https://doi.org/10.1103/physrevresearch.4.033044

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