Blog
About

6
views
0
recommends
+1 Recommend
0 collections
    0
    shares
      • Record: found
      • Abstract: found
      • Article: not found

      First-principles calculation of spectral features, chemical shift and absolute threshold of ELNES and XANES using a plane wave pseudopotential method.

      Read this article at

      ScienceOpenPublisherPubMed
      Bookmark
          There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

          Abstract

          Spectral features, chemical shifts, and absolute thresholds of electron energy loss near-edge structure (ELNES) and x-ray absorption near-edge structure (XANES) for selected compounds, i.e. TiO(2) (rutile), TiO(2) (anatase), SrTiO(3), Ti(2)O(3), Al(2)O(3), AlN and β-Ga(2)O(3), were calculated by a plane wave pseudopotential method. Experimental ELNES/XANES of those compounds were well reproduced when an excited pseudopotential, which includes a core hole, was used. In addition to the spectral features, it was found that chemical shifts among different compounds were also reproduced by correcting the contribution of the excited pseudopotentials to the energy of the core orbital.

          Related collections

          Author and article information

          Journal
          J Phys Condens Matter
          Journal of physics. Condensed matter : an Institute of Physics journal
          IOP Publishing
          0953-8984
          0953-8984
          Mar 11 2009
          : 21
          : 10
          Affiliations
          [1 ] Institute of Engineering Innovation, University of Tokyo, 2-11-16, Yayoi, Bunkyo, Tokyo 113-8656, Japan.
          Article
          S0953-8984(09)86761-1
          10.1088/0953-8984/21/10/104204
          21817424

          Comments

          Comment on this article