Electronic structure of ilmenite: X-ray absorption and DFT study

نویسندگان

  • Kazuyoshi Oichi
  • Eisuke Ito
  • Kazuhiko Seki
  • I S Rodina
  • A N Kravtsova
  • M A Soldatov
  • A V Soldatov
  • A J Berry
چکیده

The experimental Ti K-edge X-ray absorption near edge structure (XANES) spectrum of the mineral ilmenite was recorded. The theoretical Ti K-XANES spectra of ilmenite were simulated using both the self-consistent real-space full-multiple scattering theory within the muffin-tin approximation for the potential shape and the full-potential finite difference method. The comparison of the theoretical spectra with the experimental XANES is discussed. The electronic structure of ilmenite was investigated by analyzing the distribution of the partial densities of electron states.

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تاریخ انتشار 2009