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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2 Citations (Scopus)

Abstract

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
Volume124
Issue number12
DOIs
Publication statusPublished - Dec 1 2016

Fingerprint

Niobium oxide
niobium oxides
Photoelectrons
Niobium
Polymorphism
niobium
Electronic structure
Density functional theory
density functional theory
electronic structure
Crystalline materials
photoelectrons
Photoelectron spectroscopy
Valence bands
Absorption spectroscopy
Light absorption
Sputtering
polyhedrons
absorption spectroscopy
optical absorption

Keywords

  • 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

Cite this

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title = "Investigation of electronic structure of amorphous niobium oxide based on the density functional theory calculation of crystalline niobium pentoxide polymorphs",
abstract = "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.",
keywords = "Density functional theory calculation, Electronic structure, Niobium oxide, Optical absorption spectrum, Photoelectron spectrum",
author = "Chinatsu Oki and Go Sajiki and Shinichi Sakida and Yasuhiko Benino and Tokuro Nanba",
year = "2016",
month = "12",
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journal = "Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan",
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TY - JOUR

T1 - Investigation of electronic structure of amorphous niobium oxide based on the density functional theory calculation of crystalline niobium pentoxide polymorphs

AU - Oki, Chinatsu

AU - Sajiki, Go

AU - Sakida, Shinichi

AU - Benino, Yasuhiko

AU - Nanba, Tokuro

PY - 2016/12/1

Y1 - 2016/12/1

N2 - 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.

AB - 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.

KW - Density functional theory calculation

KW - Electronic structure

KW - Niobium oxide

KW - Optical absorption spectrum

KW - Photoelectron spectrum

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JO - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan

JF - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan

SN - 1882-0743

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