Formation of titanium-solute clusters in alumina: A first-principles study

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

doi:10.1063/1.1760598

Formation of titanium-solute clusters in alumina: A first-principles study

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

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19 Citations (Scopus)

Abstract

The electronic structures and stability of titanium-solute in alumina were investigated using first-principles pseudopotential calculations. The Kohn-Sham equations were solved in a basis of plane waves within the generalized gradient approximation (GGA). The calculated results of binding energies for the defect pairs as a function of defect-pair distances. The calculations showed that association and clustering of titanium-solute defects take place, and simultaneously the extra impurity band due to the defect-level interactions is formed within the band gap.

Original language	English
Pages (from-to)	4795-4797
Number of pages	3
Journal	Applied Physics Letters
Volume	84
Issue number	23
DOIs	https://doi.org/10.1063/1.1760598
Publication status	Published - 2004 Jun 7

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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10.1063/1.1760598

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abstract = "The electronic structures and stability of titanium-solute in alumina were investigated using first-principles pseudopotential calculations. The Kohn-Sham equations were solved in a basis of plane waves within the generalized gradient approximation (GGA). The calculated results of binding energies for the defect pairs as a function of defect-pair distances. The calculations showed that association and clustering of titanium-solute defects take place, and simultaneously the extra impurity band due to the defect-level interactions is formed within the band gap.",

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AU - Matsunaga, K.

AU - Mizoguchi, T.

AU - Nakamura, A.

AU - Yamamoto, T.

AU - Ikuhara, Y.

PY - 2004/6/7

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AB - The electronic structures and stability of titanium-solute in alumina were investigated using first-principles pseudopotential calculations. The Kohn-Sham equations were solved in a basis of plane waves within the generalized gradient approximation (GGA). The calculated results of binding energies for the defect pairs as a function of defect-pair distances. The calculations showed that association and clustering of titanium-solute defects take place, and simultaneously the extra impurity band due to the defect-level interactions is formed within the band gap.

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Formation of titanium-solute clusters in alumina: A first-principles study

Abstract

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