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 | |
| Publication status | Published - 2004 Jun 7 |
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)
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Matsunaga, K., Mizoguchi, T., Nakamura, A., Yamamoto, T., & Ikuhara, Y. (2004). Formation of titanium-solute clusters in alumina: A first-principles study. Applied Physics Letters, 84(23), 4795-4797. https://doi.org/10.1063/1.1760598