First principle calculation of the effect of IIIB transition metals impurities on the energy gap of α-Al2O3

Mohammad R. Benam 

Physics Department,Payame-Noor University of mashhad, Mashhad, Iran, Boulvare Vakilabad,Shahid Sattary St,PAyam-Noor Univ, Physics Dept,, Mashhad 91735/433, Iran


Self-consistent band structure and density of state calculations were performed for the the pure Alumina (corundum phase) and the aluminates α -Al2-xTxO3 where T is a transition metal and stands for Sc, Y, La and Ac with x = 0.5. In this study we have employed the full potential linear augmented plane wave (FPLAPW) with generalized gradient approximations (GGA) based on the density functional theory (DFT). The result shows that these impurities considerably decrease the size of the band gap. We have also shown that the reduction of the band gap is related to the ionic radius of the substituted transition metal.

Legal notice
  • Legal notice:

    Copyright (c) Pielaszek Research, all rights reserved.
    The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
    In every case, proper references including Author(s) name(s) and URL of this webpage: must be provided.


Presentation: oral at E-MRS Fall Meeting 2005, Symposium F, by Mohammad R. Benam
See On-line Journal of E-MRS Fall Meeting 2005

Submitted: 2005-05-19 07:24
Revised:   2009-06-07 00:44
© 1998-2021 pielaszek research, all rights reserved Powered by the Conference Engine