Development of an electrical conductivity simulator for metal oxides based on tight-binding quantum chemistry theory

Z. Zhu, K. Serizawa, A. Chutia, H. Kikuchi, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. A. Del Carpio, H. Kajiyama, T. Shinoda, A. Miyamoto

研究成果: Paper査読

抄録

A novel electrical conductivity simulation approach has been developed and applied to investigate electrical properties of metal oxide. This approach is based on tight-binding quantum chemistry theory and Monte Carlo simulation. The band gap for bulk rutile SnO2and cubic MgO are calculated to be 3.62 and 7.28 eV, respectively. We found that bulk MgO with oxygen vacancy or hydrogen intestinal show insulator property, due to the wide band gap between the defect level and conduction band minimum. The SnO2(HO) surface conductivity is predicted to exhibit semiconductor property when the lattice bridging oxygens are removed. It is concluded that the novel electrical conductivity simulation methodology can provide valuable insight into understanding of conductivity mechanism for metal oxides.

本文言語English
ページ173-176
ページ数4
出版ステータスPublished - 2007 12 1
イベント14th International Display Workshops, IDW '07 - Sapporo, Japan
継続期間: 2007 12 52007 12 5

Other

Other14th International Display Workshops, IDW '07
CountryJapan
CitySapporo
Period07/12/507/12/5

ASJC Scopus subject areas

  • Electrical and Electronic Engineering
  • Electronic, Optical and Magnetic Materials
  • Radiology Nuclear Medicine and imaging
  • Atomic and Molecular Physics, and Optics

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