Geometric and electronic structure effects in polarized V K-edge absorption near-edge structure spectra of V2O5

O. Šipr, A. Šimůnek, S. Bocharov, Th. Kirchner, and G. Dräger
Phys. Rev. B 60, 14115 – Published 15 November 1999
PDFExport Citation

Abstract

Experimental and theoretical polarized V K-edge spectra of V2O5 are presented. By analyzing experimental spectra, we find that quadrupole transitions are significant, although not dominant at the pre-edge region. Real-space multiple-scattering calculation, relying on a non-self-consistent muffin-tin potential, can account for the basic polarizations trends and for peak heights and positions of the experimental spectra. However, important differences between theory and experiment occur for low-photoelectron energies. Lack of selfconsistency, muffin-tin form of the potential, and complex core-hole effects are identified as possible sources of this discrepancy. We argue that this deficiency of the theory would not get revealed if unpolarized spectra were investigated only. Cluster-size convergence of the calculated spectra is not uniform and it depends on the polarization. By performing model calculations we find, that deviations of the V2O5 structure from a perfect horizontal symmetry are much less significant for the shape of the spectrum than deviations from the vertical symmetry. For generating the distinct prepeak in the spectrum, which is polarized along the vertical axis, both short V-O bond length and deviations from inversion symmetry are crucial. The high-energy tail of the spectrum (photoelectron energies more that 30 eV) seems to be generated by scattering from more distant atoms.

  • Received 21 April 1999

DOI:https://doi.org/10.1103/PhysRevB.60.14115

©1999 American Physical Society

Authors & Affiliations

O. Šipr and A. Šimůnek

  • Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnická 10, 162 53 Praha 6, Czech Republic

S. Bocharov, Th. Kirchner, and G. Dräger

  • Fachbereich Physik der Martin-Luther-Universität Halle-Wittenberg, Friedemann-Bach-Platz 6, D-06108 Halle, Germany

References (Subscription Required)

Click to Expand
Issue

Vol. 60, Iss. 20 — 15 November 1999

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×