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 language | English |
|---|---|
| Pages (from-to) | 666-673 |
| Number of pages | 8 |
| Journal | Journal of the Physical Society of Japan |
| Volume | 68 |
| Issue number | 2 |
| Publication status | Published - Feb 1999 |
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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 journal › Article
}
TY - JOUR
T1 - Large-cluster effects on core-level photoabsorption spectrum of LaCuO3
AU - Okada, Kozo
AU - Kotani, Akio
PY - 1999/2
Y1 - 1999/2
N2 - 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.
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.
KW - Core level photoabsorption
KW - LaCuO
KW - Large-cluster effect
KW - Metal insulator transition
KW - Orbital degeneracy
KW - Photoemission
UR - http://www.scopus.com/inward/record.url?scp=0033416181&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0033416181&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0033416181
VL - 68
SP - 666
EP - 673
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
SN - 0031-9015
IS - 2
ER -