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

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 proceeding › Conference 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 language	English
Title of host publication	IDW '07 - Proceedings of the 14th International Display Workshops
Pages	173-176
Number of pages	4
Volume	1
Publication status	Published - 2007
Externally published	Yes
Event	14th International Display Workshops, IDW '07 - Sapporo, Japan Duration: Dec 5 2007 → Dec 5 2007

Other

Other	14th International Display Workshops, IDW '07
Country	Japan
City	Sapporo
Period	12/5/07 → 12/5/07

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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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. (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 proceeding › Conference 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. ; 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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title = "Development of an electrical conductivity simulator for metal oxides based on tight-binding quantum chemistry theory",

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.",

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

year = "2007",

language = "English",

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booktitle = "IDW '07 - Proceedings of the 14th International Display Workshops",

note = "14th International Display Workshops, IDW '07 ; Conference date: 05-12-2007 Through 05-12-2007",

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T1 - Development of an electrical conductivity simulator for metal oxides based on tight-binding quantum chemistry theory

AU - Zhu, Z.

AU - Serizawa, K.

AU - Chutia, A.

AU - Kikuchi, H.

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.

PY - 2007

Y1 - 2007

N2 - 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.

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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