Abstract
First-principles plane-wave pseudopotential calculations were performed to study electronic structures and formation energies of point defects in pure and Ti-doped Al2O3. In the case of pure Al2O 3, the Schottky defects were found to be most stable, and the reaction energy was comparable with experiment. As compared to the Schottky defects in pure Al2O3, however, substitutional Ti 3+ or Ti4+-related defects exhibited smaller formation energies. In particular, substitutional Ti3+ ions showed the smallest formation energy in the relatively reduced atmosphere. The substitutional Ti3+ induces an electron-occupied defect level in the band gap of Al2O3, which can give rise to the electronic conductivity of Ti-doped Al2O3 observed experimentally.
Original language | English |
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Pages (from-to) | 155-158 |
Number of pages | 4 |
Journal | Solid State Ionics |
Volume | 172 |
Issue number | 1-4 SPEC. ISS. |
DOIs | |
Publication status | Published - 2004 Aug 31 |
Externally published | Yes |
Keywords
- Alumina
- Defect level
- Defect reaction
- Formation energy
- Titanium
ASJC Scopus subject areas
- Chemistry(all)
- Materials Science(all)
- Condensed Matter Physics