Title : ( Calculation of the Structural, Electrical, and Optical Properties of -Al2O3 by Density Functional Theory )
Authors: Mohammad Hosseini ,
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Abstract
We have performed a first-principle study of the structural, electronic, and optical prop- erties of -Al2O3 by means of density functional theory, using the full potential linearized augmented plane wave (FP-LAPW) method along with the generalized gradient approxima- tion (GGA). The relaxed structural parameters are found to be in a very good agreement with the experimental data. The calculated electronic structure and charge density yield a direct band gap of 4.3 eV at the
Keywords
PACS numbers: 71.15.Mb
@article{paperid:1010189,
author = {Hosseini, Mohammad},
title = {Calculation of the Structural, Electrical, and Optical Properties of -Al2O3 by Density Functional Theory},
journal = {Chinese Journal of Physics},
year = {2008},
volume = {46},
number = {2},
month = {April},
issn = {0577-9073},
pages = {170--180},
numpages = {10},
keywords = {PACS numbers: 71.15.Mb},
}
%0 Journal Article
%T Calculation of the Structural, Electrical, and Optical Properties of -Al2O3 by Density Functional Theory
%A Hosseini, Mohammad
%J Chinese Journal of Physics
%@ 0577-9073
%D 2008
