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

Research output: Chapter in Book/Report/Conference proceedingConference contribution


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.

Original languageEnglish
Title of host publicationIDW '07 - Proceedings of the 14th International Display Workshops
Number of pages4
Publication statusPublished - 2007
Externally publishedYes
Event14th International Display Workshops, IDW '07 - Sapporo, Japan
Duration: Dec 5 2007Dec 5 2007


Other14th International Display Workshops, IDW '07

All Science Journal Classification (ASJC) codes

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


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