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.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)