Progress in theoretical calculation of soft X-ray absorption spectroscopy of 3d transition metals

被引：0
|
作者：
Fan Y. [1 ,3 ]
Zhou J. [1 ,3 ]
Hu Z. [1 ,2 ]
Wang J. [1 ,3 ]
Zhang L. [1 ,3 ]
机构：
[1] Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai
[2] Max Planck Institute for Chemical Physics of Solid States, Dresden
[3] University of Chinese Academy of Sciences, Beijing
来源：
He Jishu/Nuclear Techniques | 2024年 / 47卷 / 04期
基金：
中国国家自然科学基金;
关键词：
Configuration-interaction; Crystal field; Spin state; sXAS; Transition metal;
D O I：
10.11889/j.0253-3219.2024.hjs.47.040001
中图分类号：
学科分类号：
摘要：
Transition metal compounds with partially filled 3d electron shells exhibit a variety of physical and chemical properties. They are widely used in sensors, magnetic memory, photoelectronic devices, photocatalysis, and electrochemistry. Therefore, determining and understanding their electronic structure is extremely important. The quantitative analysis of soft X-ray absorption spectroscopy depends on theoretical calculation method for the full multiplet based on crystal field theory and hybridization theory. By incorporating these elements, full multiplet theory can provide an accurate model of the fine electronic structure of transition metals and their ligands. A brief introduction of the basic principles, key parameters, and software relevant to soft X-ray absorption spectroscopy is firstly provided in this review. Subsequently, the applications of theoretical calculation in analyzing the electronic structures of 3d transition metals are discussed with an emphasis on its application in the field of electrochemistry. Finally, some prospects for future development in this field are proposed. © 2024 Science Press. All rights reserved.
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  • [1] Imada M, Fujimori A, Tokura Y, Metal-insulator transitions, Reviews of Modern Physics, 70, 4, pp. 1039-1263, (1998)
  • [2] Tokura Y, Nagaosa N, Orbital physics in transition-metal oxides, Science, 288, 5465, pp. 462-468, (2000)
  • [3] Tokunaga Y, Lottermoser T, Lee Y S, Et al., Rotation of orbital stripes and the consequent charge-polarized state in bilayer manganites, Nature Materials, 5, pp. 937-941, (2006)
  • [4] Efremov D V, van den Brink J, Khomskii D I, Bond- versus site-centred ordering and possible ferroelectricity in manganites, Nature Materials, 3, pp. 853-856, (2004)
  • [5] Wang M Y, Arnadottir L, Xu Z J, Et al., In situ X-ray absorption spectroscopy studies of nanoscale electrocatalysts, Nano-Micro Letters, 11, 1, (2019)
  • [6] Imada S, Jo T, Magnetic circular dichroism in core X-ray absorption spectra of rare-earths, Journal of the Physical Society of Japan, 59, 9, pp. 3358-3373, (1990)
  • [7] van Laan G, Thole B T, Strong magnetic X-ray dichroism in 2p absorption spectra of 3d transition-metal ions, Physical Review B, Condensed Matter, 43, 16, pp. 13401-13411, (1991)
  • [8] Ogasawara H, Kotani A, Thole B T, Calculation of magnetic X-ray dichroism in 4d and 5d absorption spectra of actinides, Physical Review B, 44, 5, pp. 2169-2181, (1991)
  • [9] Ogasawara H, Kotani A, Thole B T, Lifetime effect on the multiplet structure of 4d X-ray-photoemission spectra in heavy rare-earth elements, Physical Review B, 50, 17, pp. 12332-12341, (1994)
  • [10] Haverkort M W, Hu Z, Tanaka A, Et al., Determination of the orbital moment and crystal-field splitting in LaTiO<sub>3</sub>, Physical Review Letters, 94, 5, (2005)
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