Chinese Journal of Physics, ( ISI ), Volume (48), No (6), Year (2009-11) , Pages (862-873)

Title : ( Comparison of Electronic and Optical Properties of the a and k phase Alumina Using Density Functional Theory )

Authors: S. J. Mousavi , M. R. Abolhassani , Mohammad Hosseini , S. A. Sebt ,

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Abstract

k-Al2O3 is a metastable phase of alumina. We have investigated the electronic structure and optical properties of -Al2O3 by a first-principles calculation in the framework of density functional theory (DFT) and the full potential linearized augmented plane wave (FP-LAPW) with three different potentials: the generalized gradient approximation (GGA), the local density approximation (LDA), and the Engle-Vosco approximation (EVA). The results were compared with the stable phase -Al2O3. Our calculated value for the direct band gap of -Al2O3 is 7.2 eV, which is very close to its experimental measurement. A direct band gap of 5.95 is obtained for a-Al2O3 which is about 1.25 eV smaller than that of -Al2O3. The calculated optical reflectivity, optical conductivity, and electron energy loss spectrum for - and -Al2O3 are similar on the whole, and for -Al2O3 are in excellent agreement with the experimental measurements.

Keywords

, PACS numbers: 71.15.Mb, 71.20.-b
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@article{paperid:1013909,
author = {S. J. Mousavi and M. R. Abolhassani and Hosseini, Mohammad and S. A. Sebt},
title = {Comparison of Electronic and Optical Properties of the a and k phase Alumina Using Density Functional Theory},
journal = {Chinese Journal of Physics},
year = {2009},
volume = {48},
number = {6},
month = {November},
issn = {0577-9073},
pages = {862--873},
numpages = {11},
keywords = {PACS numbers: 71.15.Mb; 71.20.-b},
}

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%0 Journal Article
%T Comparison of Electronic and Optical Properties of the a and k phase Alumina Using Density Functional Theory
%A S. J. Mousavi
%A M. R. Abolhassani
%A Hosseini, Mohammad
%A S. A. Sebt
%J Chinese Journal of Physics
%@ 0577-9073
%D 2009

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