中国物理B ›› 2024, Vol. 33 ›› Issue (3): 33201-033201.doi: 10.1088/1674-1056/acfaf5

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Core level excitation spectra of La and Mn ions in LaMnO3

Fujian Li(李福建), Xinlu Cheng(程新路), and Hong Zhang(张红)   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, Chin
  • 收稿日期:2023-06-28 修回日期:2023-09-14 接受日期:2023-09-19 出版日期:2024-02-22 发布日期:2024-02-22
  • 通讯作者: Hong Zhang E-mail:hongzhang@scu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11974253).

Core level excitation spectra of La and Mn ions in LaMnO3

Fujian Li(李福建), Xinlu Cheng(程新路), and Hong Zhang(张红)   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, Chin
  • Received:2023-06-28 Revised:2023-09-14 Accepted:2023-09-19 Online:2024-02-22 Published:2024-02-22
  • Contact: Hong Zhang E-mail:hongzhang@scu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11974253).

摘要: Manganese-based perovskite is popular for research on ferromagnetic materials, and its spectroscopic studies are essential for understanding its electronic structure, dielectric, electrical, and magnetic properties. In this paper, the M-edge spectra of La ions and the M-edge, L-edge, and K-edge spectra of Mn ions in LaMnO3 are calculated by considering both the free-ion multiplet calculation and the crystal field effects. We analyze spectral shapes, identify peak origins, and estimate the oxidation states of La and Mn ions in LaMnO3 theoretically. It is concluded that La ions in LaMnO3 predominantly exist in the trivalent state, while Mn ions exist primarily in the trivalent state with a minor presence of tetravalent ions. Furthermore, the calculated spectra are in better conformity with the experimental spectra when the proportion of Mn3+ is 90% and Mn4+ is 10%. This article enhances our comprehension of the oxidation states of La and Mn within the crystal and also provides a valuable guidance for spectroscopic investigations of other manganates.

关键词: lanthanum manganate, the core level excitation spectra, free-ion multiplet calculation, oxidation state

Abstract: Manganese-based perovskite is popular for research on ferromagnetic materials, and its spectroscopic studies are essential for understanding its electronic structure, dielectric, electrical, and magnetic properties. In this paper, the M-edge spectra of La ions and the M-edge, L-edge, and K-edge spectra of Mn ions in LaMnO3 are calculated by considering both the free-ion multiplet calculation and the crystal field effects. We analyze spectral shapes, identify peak origins, and estimate the oxidation states of La and Mn ions in LaMnO3 theoretically. It is concluded that La ions in LaMnO3 predominantly exist in the trivalent state, while Mn ions exist primarily in the trivalent state with a minor presence of tetravalent ions. Furthermore, the calculated spectra are in better conformity with the experimental spectra when the proportion of Mn3+ is 90% and Mn4+ is 10%. This article enhances our comprehension of the oxidation states of La and Mn within the crystal and also provides a valuable guidance for spectroscopic investigations of other manganates.

Key words: lanthanum manganate, the core level excitation spectra, free-ion multiplet calculation, oxidation state

中图分类号:  (X-ray spectra)

  • 32.30.Rj
61.05.cj (X-ray absorption spectroscopy: EXAFS, NEXAFS, XANES, etc.) 78.70.Dm (X-ray absorption spectra)