Paper Title:
First-Principles Calculations of Titanium Dopants in Alumina
  Abstract

First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (Al2O3). 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 Al2O3 can take place due to the interaction of the defect-induced levels.

  Info
Periodical
Materials Science Forum (Volumes 475-479)
Main Theme
Edited by
Z.Y. Zhong, H. Saka, T.H. Kim, E.A. Holm, Y.F. Han and X.S. Xie
Pages
3095-3098
DOI
10.4028/www.scientific.net/MSF.475-479.3095
Citation
K. Matsunaga, T. Mizoguchi, A. Nakamura, T. Yamamoto, Y. Ikuhara, "First-Principles Calculations of Titanium Dopants in Alumina", Materials Science Forum, Vols. 475-479, pp. 3095-3098, 2005
Online since
January 2005
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: K.F. Ho, C.D. Beling, S. Fung, M. Biasini, Gabriel Ferro, M. Gong
111
Authors: M. Yoshino, Y. Shinzato, Masahiko Morinaga
Abstract:Formation energies of various defects in Al2O3 and SiO2 are calculated by using the plane-wave...
713
Authors: Daniel Macdonald, Prakash N.K. Deenapanray, Andres Cuevas, S. Diez, Stephan W. Glunz
Abstract:Oxygen-rich crystalline silicon materials doped with boron are plagued by the presence of a well-known carrier-induced defect, usually...
497
Authors: Hideharu Matsuura, Nobumasa Minohara, Yusuke Inagawa, Miyuki Takahashi, Takeshi Ohshima, Hisayoshi Itoh
Abstract:From the temperature dependence of the hole concentration p(T) in a lightly Al-doped 4H-SiC epilayer irradiated with several fluences of 200...
379
Authors: Hui Ling Zhang, Qun Bo Fan, Fu Chi Wang, Feng Zhang
Abstract:To enhance the high-temperature stability of zirconate pyrochlore structures, one has to focus on their transformation to the disordered...
1689