TY - JOUR
T1 - Estimation of the on-site Coulomb potential and covalent state in La2CuO4 by muon spin rotation and density functional theory calculations
AU - Ramadhan, Muhammad Redo
AU - Adiperdana, Budi
AU - Ramli, Irwan
AU - Sari, Dita Puspita
AU - Putri, Anita Eka
AU - Widyaiswari, Utami
AU - Rozak, Harison Binti
AU - Zaharim, Wan Nurfadhilah
AU - Manaf, Azwar
AU - Kurniawan, Budhy
AU - Mohamed-Ibrahim, Mohamed Ismail
AU - Sulaiman, Shukri
AU - Kawamata, Takayuki
AU - Adachi, Tadashi
AU - Koike, Yoji
AU - Watanabe, Isao
N1 - Funding Information:
The authors would like to thank for technical support the muon group of PSI for carrying out the measurement and they also thank K. Ishida, A. Fujimori, and M. Ogata for valuable discussions. We would like to acknowledge the HOKUSAI supercomputing facility (Project No. G19007) of RIKEN. This work is supported by Japan Society for the Promotion of Science KAKENHI (Grants No. JP19H01841 and No. 20H04463) and International Program Associate of RIKEN.
Publisher Copyright:
© 2022 authors. Published by the American Physical Society.
PY - 2022/7
Y1 - 2022/7
N2 - 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 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.
AB - 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 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.
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U2 - 10.1103/PhysRevResearch.4.033044
DO - 10.1103/PhysRevResearch.4.033044
M3 - Article
AN - SCOPUS:85135881150
SN - 2643-1564
VL - 4
JO - Physical Review Research
JF - Physical Review Research
IS - 3
M1 - 033044
ER -