Cu K-edge XANES of (La1-xSrx)2CuO4, YBa2Cu3Oy and related Cu oxides. valence, structure and final-state effects on 1s-4pπ and 1s-4pσ absorption

Nobuhiro Kosugi, Hiroshi Kondoh, Hiroyuki Tajima, Haruo Kuroda

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Abstract

The Cu K-edge absorption spectra of high-Tc superconductors and related oxides, (La1-xSrx)2CuO4 (L(S)CO, x=0, 0.075 YBa2Cu3Oy (YBCO, y≈7-6), YBa2 (Cu1-xCox)3Oy (Co substitution for Cu(1), x=0.33, y≈7) (y≈7, ≈6) are interpreted by comparing with those of some divalent Cu complex oxides, Sr2CuO3 and Ca2CuO3 with the 1D CuO chain structure and Nd2CuO4 and Gd2CuO4 with the 2D CuO sheet structure. The twin-peak structure observed in the main absorption band arises from the final-state (core-hole screening) effect through ligand-to-metal charge transfer and can be assigned to the 1s-4pσ1 (3d10L-1) and 4pσ2 (3d9) transitions. In the 1s-4pπ energy region below the 1s-4pσ main absorptio the onset and shoulder structures A-F are observed; the structures C and F are assigned to 1s-4pπ1 and 1s-4pπ2 transitions in the 2D CuO sheets of pyramidally coordinated [Cu(2)O5] in YBCO and octahedrally coordinated [CuO6] in L(S)CO, the structures B and E to those in the 1D CuO chain at the Cu(1) site of oxygen-rich YBCO, and the structures A and D to those in the linearly coordinated [Cu(1)O2] ions of oxygen-deficient YBCO. The twin-peak structure both in the 1s-4pπ and 1s-4pσ energy regions indicates that the valence of Cu in YBCO and LSCO always has both d9 and d10 components; that is, the oxygen atoms coordinated to Cu take an important part in the balance of holes in the systems and in the hole conductivity on the 2D CuO sheet.

Original languageEnglish
Pages (from-to)149-160
Number of pages12
JournalChemical Physics
Volume135
Issue number1
DOIs
Publication statusPublished - 1989 Jul 15
Externally publishedYes

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Oxides
Carbon Monoxide
Oxygen
valence
oxides
Absorption spectra
absorption spectra
oxygen
shoulders
Superconducting materials
Charge transfer
oxygen atoms
Screening
Substitution reactions
screening
Metals
charge transfer
Ions
substitutes
Ligands

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Cu K-edge XANES of (La1-xSrx)2CuO4, YBa2Cu3Oy and related Cu oxides. valence, structure and final-state effects on 1s-4pπ and 1s-4pσ absorption. / Kosugi, Nobuhiro; Kondoh, Hiroshi; Tajima, Hiroyuki; Kuroda, Haruo.

In: Chemical Physics, Vol. 135, No. 1, 15.07.1989, p. 149-160.

Research output: Contribution to journalArticle

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abstract = "The Cu K-edge absorption spectra of high-Tc superconductors and related oxides, (La1-xSrx)2CuO4 (L(S)CO, x=0, 0.075 YBa2Cu3Oy (YBCO, y≈7-6), YBa2 (Cu1-xCox)3Oy (Co substitution for Cu(1), x=0.33, y≈7) (y≈7, ≈6) are interpreted by comparing with those of some divalent Cu complex oxides, Sr2CuO3 and Ca2CuO3 with the 1D CuO chain structure and Nd2CuO4 and Gd2CuO4 with the 2D CuO sheet structure. The twin-peak structure observed in the main absorption band arises from the final-state (core-hole screening) effect through ligand-to-metal charge transfer and can be assigned to the 1s-4pσ1 (3d10L-1) and 4pσ2 (3d9) transitions. In the 1s-4pπ energy region below the 1s-4pσ main absorptio the onset and shoulder structures A-F are observed; the structures C and F are assigned to 1s-4pπ1 and 1s-4pπ2 transitions in the 2D CuO sheets of pyramidally coordinated [Cu(2)O5] in YBCO and octahedrally coordinated [CuO6] in L(S)CO, the structures B and E to those in the 1D CuO chain at the Cu(1) site of oxygen-rich YBCO, and the structures A and D to those in the linearly coordinated [Cu(1)O2] ions of oxygen-deficient YBCO. The twin-peak structure both in the 1s-4pπ and 1s-4pσ energy regions indicates that the valence of Cu in YBCO and LSCO always has both d9 and d10 components; that is, the oxygen atoms coordinated to Cu take an important part in the balance of holes in the systems and in the hole conductivity on the 2D CuO sheet.",
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T1 - Cu K-edge XANES of (La1-xSrx)2CuO4, YBa2Cu3Oy and related Cu oxides. valence, structure and final-state effects on 1s-4pπ and 1s-4pσ absorption

AU - Kosugi, Nobuhiro

AU - Kondoh, Hiroshi

AU - Tajima, Hiroyuki

AU - Kuroda, Haruo

PY - 1989/7/15

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N2 - The Cu K-edge absorption spectra of high-Tc superconductors and related oxides, (La1-xSrx)2CuO4 (L(S)CO, x=0, 0.075 YBa2Cu3Oy (YBCO, y≈7-6), YBa2 (Cu1-xCox)3Oy (Co substitution for Cu(1), x=0.33, y≈7) (y≈7, ≈6) are interpreted by comparing with those of some divalent Cu complex oxides, Sr2CuO3 and Ca2CuO3 with the 1D CuO chain structure and Nd2CuO4 and Gd2CuO4 with the 2D CuO sheet structure. The twin-peak structure observed in the main absorption band arises from the final-state (core-hole screening) effect through ligand-to-metal charge transfer and can be assigned to the 1s-4pσ1 (3d10L-1) and 4pσ2 (3d9) transitions. In the 1s-4pπ energy region below the 1s-4pσ main absorptio the onset and shoulder structures A-F are observed; the structures C and F are assigned to 1s-4pπ1 and 1s-4pπ2 transitions in the 2D CuO sheets of pyramidally coordinated [Cu(2)O5] in YBCO and octahedrally coordinated [CuO6] in L(S)CO, the structures B and E to those in the 1D CuO chain at the Cu(1) site of oxygen-rich YBCO, and the structures A and D to those in the linearly coordinated [Cu(1)O2] ions of oxygen-deficient YBCO. The twin-peak structure both in the 1s-4pπ and 1s-4pσ energy regions indicates that the valence of Cu in YBCO and LSCO always has both d9 and d10 components; that is, the oxygen atoms coordinated to Cu take an important part in the balance of holes in the systems and in the hole conductivity on the 2D CuO sheet.

AB - The Cu K-edge absorption spectra of high-Tc superconductors and related oxides, (La1-xSrx)2CuO4 (L(S)CO, x=0, 0.075 YBa2Cu3Oy (YBCO, y≈7-6), YBa2 (Cu1-xCox)3Oy (Co substitution for Cu(1), x=0.33, y≈7) (y≈7, ≈6) are interpreted by comparing with those of some divalent Cu complex oxides, Sr2CuO3 and Ca2CuO3 with the 1D CuO chain structure and Nd2CuO4 and Gd2CuO4 with the 2D CuO sheet structure. The twin-peak structure observed in the main absorption band arises from the final-state (core-hole screening) effect through ligand-to-metal charge transfer and can be assigned to the 1s-4pσ1 (3d10L-1) and 4pσ2 (3d9) transitions. In the 1s-4pπ energy region below the 1s-4pσ main absorptio the onset and shoulder structures A-F are observed; the structures C and F are assigned to 1s-4pπ1 and 1s-4pπ2 transitions in the 2D CuO sheets of pyramidally coordinated [Cu(2)O5] in YBCO and octahedrally coordinated [CuO6] in L(S)CO, the structures B and E to those in the 1D CuO chain at the Cu(1) site of oxygen-rich YBCO, and the structures A and D to those in the linearly coordinated [Cu(1)O2] ions of oxygen-deficient YBCO. The twin-peak structure both in the 1s-4pπ and 1s-4pσ energy regions indicates that the valence of Cu in YBCO and LSCO always has both d9 and d10 components; that is, the oxygen atoms coordinated to Cu take an important part in the balance of holes in the systems and in the hole conductivity on the 2D CuO sheet.

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