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: Contribution to conference › Paper › peer-review

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
Pages	173-176
Number of pages	4
Publication status	Published - 2007
Event	14th International Display Workshops, IDW '07 - Sapporo, Japan Duration: 2007 Dec 5 → 2007 Dec 5

Conference

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

Cite this

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. 173-176. Paper presented at 14th International Display Workshops, IDW '07, Sapporo, Japan.

@conference{40bafcc5ba6c4c91af85611bd5e64717,

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",

pages = "173--176",

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

}

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', Paper presented at 14th International Display Workshops, IDW '07, Sapporo, Japan, 07/12/5 - 07/12/5 pp. 173-176.

TY - CONF

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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UR - http://www.scopus.com/inward/citedby.url?scp=43349091562&partnerID=8YFLogxK

M3 - Paper

AN - SCOPUS:43349091562

SP - 173

EP - 176

T2 - 14th International Display Workshops, IDW '07

Y2 - 5 December 2007 through 5 December 2007

ER -

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

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