Ceramics International, ( ISI ), Volume (30), Year (2004-1) , Pages (81-85)

Title : the effects of on structural and electronic properties of batio3 ceramic ( the effects of on structural and electronic properties of BaTiO3 ceramic )

Authors: Nasser Shahtahmassebi , Mohammad Hosseini ,

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Abstract The theoretical effects of Ni on structural and electronic properties of BaTiO3 ceramic have been studied using full potential-linearized augmented plane wave (FP-LAPW) method in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA). The result of electronic structure shows a direct band gap of 2eV at the Γ point in the Brillouin zone. The results of calculation show that the chemical character of the lower valence band is mainly O-2s in nature while the upper valence band is predominantly O-2p in nature with a small admixture of Ti and Ni. The bottom of the conduction band is mainly composed of Ti-3d states with some mixture of Ba-5s state. We find also a notable contribution of O-2p states in the lower part of the conduction band. This points out to the hybridization effect between Ti-3d and O-2p orbital while the basic contribution Ni in conduction band up is eg. It appears also that the Ba–O bond is typically ionic while the Ti–O bond has a strong covalent character.

Keywords

, Keywords: α, Al2O3; La; Band structure; Ab
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@article{paperid:201312,
author = {Shahtahmassebi, Nasser and Hosseini, Mohammad},
title = {the effects of on structural and electronic properties of batio3 ceramic},
journal = {Ceramics International},
year = {2004},
volume = {30},
month = {January},
issn = {0272-8842},
pages = {81--85},
numpages = {4},
keywords = {Keywords: α-Al2O3; La; Band structure; Ab initio},
}

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%0 Journal Article
%T the effects of on structural and electronic properties of batio3 ceramic
%A Shahtahmassebi, Nasser
%A Hosseini, Mohammad
%J Ceramics International
%@ 0272-8842
%D 2004

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