Theoretical calculations of x-ray-absorption spectra of copper in La sub 2 CuO sub 4 and related oxide compounds

Journal Article · Mon Jan 01 04:00:00 EST 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.41.82· OSTI ID:6964678

Guo, J; Ellis, D E ^[1]; Goodman, G L; Alp, E E; Soderholm, L; Shenoy, G K ^[2]

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1. Department of Physics and Astronomy Northwestern University, Evanston, Illinois 60208 (USA)
2. Argonne National Laboratory, Argonne, Illinois 60439 (USA)

We report the results of theoretical calculations of copper {ital K}-edge x-ray-absorption near-edge spectra (XANES) in La{sub 2}CuO{sub 4} and related oxides Cu{sub 2}O, CuO, and KCuO{sub 2}. The final bound states were obtained from the self-consistent-field discrete-variational {ital X}{alpha} method (SCF DV {ital X}{alpha}), and continuum states were found by the multiple-scattering method using the muffin-tin truncation of the SCF DV {ital X}{alpha} potentials. Composition of the final-state wave functions was analyzed. The 1{ital s} ionization potentials of the three reference compounds obtained from the SCF DV {ital X}{alpha} transition-state calculations were used to set up the relative energy scale for the calculated cross section. The principal features of measured Cu {ital K}-edge XANES for Cu{sub 2}O, CuO, and KCuO{sub 2} were reproduced satisfactorily by our calculations along with their relative energy positions. Our calculated polarized XANES of La{sub 2}CuO{sub 4} were compared with measured spectra, and two shakeup features were identified with radiation polarized along the crystal {ital c} axis. By quantitatively comparing the measured spectra with a model based on our calculated cross sections, their intensities were found to be {similar to}24% and 10% of the main transition with shakeup energies of 5.7 and 9.5 eV, respectively. We suggest that these multielectron excitation features involve Cu 3{ital d}{r arrow}4{ital p} transitions.

• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 6964678
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 41:1; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
ABSORPTION SPECTRA
ALKALI METAL COMPOUNDS
BOUND STATE
CHALCOGENIDES
COPPER COMPOUNDS
COPPER OXIDES
D STATES
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
LANTHANUM COMPOUNDS
LANTHANUM OXIDES
OXIDES
OXYGEN COMPOUNDS
P STATES
PHYSICAL PROPERTIES
POTASSIUM COMPOUNDS
POTASSIUM OXIDES
RARE EARTH COMPOUNDS
SPECTRA
SUPERCONDUCTIVITY
TRANSITION ELEMENT COMPOUNDS
X-RAY SPECTRA