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 |
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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)