論文

査読有り
1999年2月15日

Large-Cluster Effects on Core-Level Photoabsorption Spectrum of LaCuO 3

Journal of the Physical Society of Japan
  • Okada Kozo
  • ,
  • Kotani Akio

68
2
開始ページ
666
終了ページ
673
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1143/jpsj.68.666
出版者・発行元
一般社団法人日本物理学会

In order to investiaget the influence of Cu-Cu interaction on the Cu 2p core-level x-ray absorption spectrum of LaCuO3, the Lanczos calculations are performed for (Cu3O16)23- and (CuO16)29- cluster models. The Cu 2p XAS is calculated as a function of the charge-transfer energy (Δ) between the Cu 3d and O 2p states.With decreasing Δ, the spin state of the ground state changes from magnetic to nonmagnetic. Around the critical Δ, the main line of the XAS splits by about 1.5 eV, reproducing the experimental result of LaCuO3 well. In such low Δ cases, half the valence holes occupy the O 2p states, mediating the strong Cu-Cu coupling, and the photoabsorption at a particular Cu site inevitably affects the electronic states around the neighboring Cu sites, in contrast to divalent Cu compounds. This inter-site coupling is enhanced, when the tetragonal distortion of CuO6 units is small. In other owrds, the 3d orbital degeneracy is important in discussing the Cu 2p XAS of LaCuO3.The Cu 2p photoemission spectrum is also calculated.

リンク情報
DOI
https://doi.org/10.1143/jpsj.68.666
CiNii Articles
http://ci.nii.ac.jp/naid/110001978705
CiNii Books
http://ci.nii.ac.jp/ncid/AA00704814
URL
http://journals.jps.jp/doi/pdf/10.1143/JPSJ.68.666
ID情報
  • DOI : 10.1143/jpsj.68.666
  • ISSN : 0031-9015
  • eISSN : 1347-4073
  • CiNii Articles ID : 110001978705
  • CiNii Books ID : AA00704814

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