First-principles calculations of titanium dopants in alumina

K. Matsunaga, T. Mizoguchi, A. Nakamura, T. Yamamoto, Y. Ikuhara

Research output: Contribution to journalConference articlepeer-review

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 languageEnglish
Pages (from-to)3095-3098
Number of pages4
JournalMaterials Science Forum
Volume475-479
Issue numberIV
DOIs
Publication statusPublished - 2005 Jan 1
Externally publishedYes
EventPRICM 5: The Fifth Pacific Rim International Conference on Advanced Materials and Processing - Beijing, China
Duration: 2004 Nov 22004 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

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