Large-cluster effects on core-level photoabsorption spectrum of LaCuO3

Kozo Okada, Akio Kotani

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)666-673
Number of pages8
JournalJournal of the Physical Society of Japan
Volume68
Issue number2
Publication statusPublished - Feb 1999

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photoabsorption
x ray spectra
x ray absorption
photoelectric emission
charge transfer
valence
absorption spectra
orbitals
ground state
electronics
interactions
energy

Keywords

  • Core level photoabsorption
  • LaCuO
  • Large-cluster effect
  • Metal insulator transition
  • Orbital degeneracy
  • Photoemission

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Large-cluster effects on core-level photoabsorption spectrum of LaCuO3. / Okada, Kozo; Kotani, Akio.

In: Journal of the Physical Society of Japan, Vol. 68, No. 2, 02.1999, p. 666-673.

Research output: Contribution to journalArticle

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AB - 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.

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