First-Principles Calculations of Titanium Dopants in Alumina


Article Preview

First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (Al2O3). 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 Al2O3 can take place due to the interaction of the defect-induced levels.



Materials Science Forum (Volumes 475-479)

Main Theme:

Edited by:

Z.Y. Zhong, H. Saka, T.H. Kim, E.A. Holm, Y.F. Han and X.S. Xie




K. Matsunaga et al., "First-Principles Calculations of Titanium Dopants in Alumina", Materials Science Forum, Vols. 475-479, pp. 3095-3098, 2005

Online since:

January 2005




[1] B.J. Pletka, T. E. Mitchell and A. H. Heuer, Acta Metall. Vol. 30 (1982), p.147.

[2] S.K. Mohapatra and F.A. Kröger, J. Am. Ceram. Soc. Vol. 61 (1978), p.106.

[3] A. Nakamura, K. Matsunaga, J. Tohma, T. Yamamoto and Y. Ikuhara, Nature Materials Vol. 2 (2003), p.453.

[4] G. Kresse and J. Furthmüller, Comput. Mat. Sci. Vol. 6 (1996), p.15.

[5] D. Vanderbilt, Phys. Rev., B Vol. 41 (1990), p.7892.

[6] G. Kresse and J. Hafner, J. Phys.: Condens. Matter Vol. 6 (1994), p.8245.

[7] K. Matsunaga, A. Nakamura, T. Yamamoto and Y. Ikuhara, Phys. Rev. B Vol. 68 (2003), p.214102.

[8] K. Matsunaga, T. Tanaka, T. Yamamoto and Y. Ikuhara, Phys. Rev. B Vol. 68 (2003), p.085110.

[9] K. Matsunaga, T. Mizoguchi, A. Nakamura, T. Yamamoto and Y. Ikuhara, Appl. Phys. Lett. Vol. 84 (2004), p.4795.