Ceramics International, ( ISI ), No (31), Year (2005-2) , Pages (671-675)

Title : Influence of La on electronic structure of -Al2O3 high k-gate from first principles ( Influence of La on electronic structure of a-Al2O3 high k-gate from first principles )

Authors: Mohammad Hosseini , Hossein Asghar Rahnamaye Aliabad , Ahmad Kompany ,

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Abstract The theoretical effects of La on electronic structure of Al2O3 high k-gate have been studied by first principles. The electronic properties of pure -Al2O3 and La aluminates (Al2-xaxO3, x = 0.50) were studied by using the density functional theory. The calculations were performed by the full potential-linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA). The calculated electronic structure and charge density yield a band gap of 6.4 eV for pure -Al2O3 (without empirical correction factor) at the  point in the Brillouin zone, fairly close to experimental values. The substitution of La reduces the band gap to 3.6 eV for Al1.5La0.5O3. The calculated density of states (DOS) of -Al2O3 is in good agreement with recent experimental XPS and XES data.

Keywords

, Influence of La on electronic structure of a, Al2O3 high k, gate from first
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@article{paperid:103072,
author = {Hosseini, Mohammad and Rahnamaye Aliabad, Hossein Asghar and Kompany, Ahmad},
title = {Influence of La on electronic structure of -Al2O3 high k-gate from first principles},
journal = {Ceramics International},
year = {2005},
number = {31},
month = {February},
issn = {0272-8842},
pages = {671--675},
numpages = {4},
keywords = {Influence of La on electronic structure of a-Al2O3 high k-gate from first principles},
}

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%0 Journal Article
%T Influence of La on electronic structure of -Al2O3 high k-gate from first principles
%A Hosseini, Mohammad
%A Rahnamaye Aliabad, Hossein Asghar
%A Kompany, Ahmad
%J Ceramics International
%@ 0272-8842
%D 2005

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