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

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 (μSR) 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.