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.
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