Title : The effect of IIIB transition metals alloys on the energy gap of α-Al2O3 by first-principle calculations ( Effect of substituted IIIB transition metals on The Energy Gap of α–Al2O3 By First - Principle calculations )
Authors: Mohammad Hosseini ,
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Abstract
Abstract Self-consistent band structure and density of state calculations were performed for 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 results show that the size of band gap in these alloys decreases considerably and these reductions are related to the ionic radius of the substituted transition metal.
Keywords
, aluminates α–Al2, xTxO3
@article{paperid:103070,
author = {Hosseini, Mohammad},
title = {The effect of IIIB transition metals alloys on the energy gap of α-Al2O3 by first-principle calculations},
journal = {Physica Status Solidi A},
year = {2006},
volume = {203},
number = {9},
month = {February},
issn = {1862-6300},
pages = {2223--2228},
numpages = {5},
keywords = {aluminates α–Al2-xTxO3},
}
%0 Journal Article
%T The effect of IIIB transition metals alloys on the energy gap of α-Al2O3 by first-principle calculations
%A Hosseini, Mohammad
%J Physica Status Solidi A
%@ 1862-6300
%D 2006
