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

Abstract

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
Pages173-176
Number of pages4
Volume1
Publication statusPublished - 2007
Externally publishedYes
Event14th International Display Workshops, IDW '07 - Sapporo, Japan
Duration: Dec 5 2007Dec 5 2007

Other

Other14th International Display Workshops, IDW '07
CountryJapan
CitySapporo
Period12/5/0712/5/07

Fingerprint

Quantum Theory
Quantum chemistry
Electric Conductivity
quantum chemistry
Oxides
simulators
metal oxides
Energy gap
Simulators
Metals
Oxygen
Semiconductors
electrical resistivity
Oxygen vacancies
Conduction bands
Crystal lattices
Hydrogen
conductivity
Electric properties
simulation

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

Cite this

Zhu, Z., Serizawa, K., Chutia, A., Kikuchi, H., Sahnoun, R., Koyama, M., ... Miyamoto, A. (2007). Development of an electrical conductivity simulator for metal oxides based on tight-binding quantum chemistry theory. In IDW '07 - Proceedings of the 14th International Display Workshops (Vol. 1, pp. 173-176)

Development of an electrical conductivity simulator for metal oxides based on tight-binding quantum chemistry theory. / Zhu, Z.; Serizawa, K.; Chutia, A.; Kikuchi, H.; Sahnoun, R.; Koyama, M.; Tsuboi, H.; Hatakeyama, N.; Endou, A.; Takaba, H.; Kubo, M.; Del Carpio, C. A.; Kajiyama, H.; Shinoda, T.; Miyamoto, A.

IDW '07 - Proceedings of the 14th International Display Workshops. Vol. 1 2007. p. 173-176.

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

Zhu, Z, Serizawa, K, Chutia, A, Kikuchi, H, Sahnoun, R, Koyama, M, Tsuboi, H, Hatakeyama, N, Endou, A, Takaba, H, Kubo, M, Del Carpio, CA, Kajiyama, H, Shinoda, T & Miyamoto, A 2007, Development of an electrical conductivity simulator for metal oxides based on tight-binding quantum chemistry theory. in IDW '07 - Proceedings of the 14th International Display Workshops. vol. 1, pp. 173-176, 14th International Display Workshops, IDW '07, Sapporo, Japan, 12/5/07.
Zhu Z, Serizawa K, Chutia A, Kikuchi H, Sahnoun R, Koyama M et al. Development of an electrical conductivity simulator for metal oxides based on tight-binding quantum chemistry theory. In IDW '07 - Proceedings of the 14th International Display Workshops. Vol. 1. 2007. p. 173-176
Zhu, Z. ; Serizawa, K. ; Chutia, A. ; Kikuchi, H. ; Sahnoun, R. ; Koyama, M. ; Tsuboi, H. ; Hatakeyama, N. ; Endou, A. ; Takaba, H. ; Kubo, M. ; Del Carpio, C. A. ; Kajiyama, H. ; Shinoda, T. ; Miyamoto, A. / Development of an electrical conductivity simulator for metal oxides based on tight-binding quantum chemistry theory. IDW '07 - Proceedings of the 14th International Display Workshops. Vol. 1 2007. pp. 173-176
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AU - Sahnoun, R.

AU - Koyama, M.

AU - Tsuboi, H.

AU - Hatakeyama, N.

AU - Endou, A.

AU - Takaba, H.

AU - Kubo, M.

AU - Del Carpio, C. A.

AU - Kajiyama, H.

AU - Shinoda, T.

AU - Miyamoto, A.

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AB - 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.

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