First-principles calculations of titanium dopants in alumina

K. Matsunaga; T. Mizoguchi; A. Nakamura; T. Yamamoto; Y. Ikuhara

doi:10.4028/0-87849-960-1.3095

First-principles calculations of titanium dopants in alumina

K. Matsunaga, T. Mizoguchi, A. Nakamura, T. Yamamoto, Y. Ikuhara

Research output: Contribution to journal › Conference article › peer-review

Abstract

First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (A ₂O₃). It was found that a substitutional Ti³⁺ defect induced an extra level occupied by one electron within the band gap of Al₂O₃. When two or more substitutional Ti³⁺ defects were located closely to each other, the defect-induced levels exhibited strong bonding interactions, and their formation energies decreased with increasing numbers of Ti³⁺ defects. This indicates that association and clustering of substitutional Ti³⁺ defects in Al₂O ₃ can take place due to the interaction of the defect-induced levels.

Original language	English
Pages (from-to)	3095-3098
Number of pages	4
Journal	Materials Science Forum
Volume	475-479
Issue number	IV
DOIs	https://doi.org/10.4028/0-87849-960-1.3095
Publication status	Published - 2005 Jan 1
Externally published	Yes
Event	PRICM 5: The Fifth Pacific Rim International Conference on Advanced Materials and Processing - Beijing, China Duration: 2004 Nov 2 → 2004 Nov 5

Keywords

Alumina
Clustering
Dopant-induced level
Electronic structure
Titanium

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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title = "First-principles calculations of titanium dopants in alumina",

abstract = "First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (A 2O3). It was found that a substitutional Ti3+ defect induced an extra level occupied by one electron within the band gap of Al2O3. When two or more substitutional Ti3+ defects were located closely to each other, the defect-induced levels exhibited strong bonding interactions, and their formation energies decreased with increasing numbers of Ti3+ defects. This indicates that association and clustering of substitutional Ti3+ defects in Al2O 3 can take place due to the interaction of the defect-induced levels.",

keywords = "Alumina, Clustering, Dopant-induced level, Electronic structure, Titanium",

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journal = "Materials Science Forum",

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T1 - First-principles calculations of titanium dopants in alumina

AU - Matsunaga, K.

AU - Mizoguchi, T.

AU - Nakamura, A.

AU - Yamamoto, T.

AU - Ikuhara, Y.

PY - 2005/1/1

Y1 - 2005/1/1

N2 - First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (A 2O3). It was found that a substitutional Ti3+ defect induced an extra level occupied by one electron within the band gap of Al2O3. When two or more substitutional Ti3+ defects were located closely to each other, the defect-induced levels exhibited strong bonding interactions, and their formation energies decreased with increasing numbers of Ti3+ defects. This indicates that association and clustering of substitutional Ti3+ defects in Al2O 3 can take place due to the interaction of the defect-induced levels.

AB - First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (A 2O3). It was found that a substitutional Ti3+ defect induced an extra level occupied by one electron within the band gap of Al2O3. When two or more substitutional Ti3+ defects were located closely to each other, the defect-induced levels exhibited strong bonding interactions, and their formation energies decreased with increasing numbers of Ti3+ defects. This indicates that association and clustering of substitutional Ti3+ defects in Al2O 3 can take place due to the interaction of the defect-induced levels.

KW - Alumina

KW - Clustering

KW - Dopant-induced level

KW - Electronic structure

KW - Titanium

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DO - 10.4028/0-87849-960-1.3095

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EP - 3098

JO - Materials Science Forum

JF - Materials Science Forum

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T2 - PRICM 5: The Fifth Pacific Rim International Conference on Advanced Materials and Processing

Y2 - 2 November 2004 through 5 November 2004

ER -

First-principles calculations of titanium dopants in alumina

Abstract

Keywords

ASJC Scopus subject areas

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