Investigation of electronic structure of amorphous niobium oxide based on the density functional theory calculation of crystalline niobium pentoxide polymorphs

Chinatsu Oki, Go Sajiki, Shinichi Sakida, Yasuhiko Benino, Tokuro Nanba

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3 Citations (Scopus)


Electronic structure of amorphous niobium oxide prepared by a sputtering method was investigated based on optical absorption and photoelectron spectroscopies. In the valence band photoelectron spectra, broad peaks without any characteristic components were observed. Then, theoretical calculations based on a density functional theory were performed to interpret the experimental spectra by using three Nb2O5 polymorphs. Among the polymorphs, M-phase with tetragonal structure showed better reproducibility than the other B- and R-phases with monoclinic structure. It was finally concluded that the amorphous niobium oxide had a similar electronic structure to M-Nb2O5, and it was supposed that the broad feature in the photoelectron spectra was due to the broad distribution of Nb-O bonds in NbO6 polyhedra, which was characteristic in M-Nb2O5.

Original languageEnglish
Pages (from-to)1221-1225
Number of pages5
JournalNippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan
Issue number12
Publication statusPublished - Dec 1 2016



  • Density functional theory calculation
  • Electronic structure
  • Niobium oxide
  • Optical absorption spectrum
  • Photoelectron spectrum

ASJC Scopus subject areas

  • Ceramics and Composites
  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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