Abstract
First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (A 2O3). 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 Al2O 3 can take place due to the interaction of the defect-induced levels.
Original language | English |
---|---|
Pages (from-to) | 3095-3098 |
Number of pages | 4 |
Journal | Materials Science Forum |
Volume | 475-479 |
Issue number | IV |
DOIs | |
Publication status | Published - 2005 Jan 1 |
Externally published | Yes |
Event | PRICM 5: The Fifth Pacific Rim International Conference on Advanced Materials and Processing - Beijing, China Duration: 2004 Nov 2 → 2004 Nov 5 |
Keywords
- Alumina
- Clustering
- Dopant-induced level
- Electronic structure
- Titanium
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering