Density functional theory investigation of site predilection of Fe substitution in barium titanate

Density functional theory investigation of site predilection of Fe substitution in barium titanate

The site predilection and effects of the impurity in the form of Fe (II) and Fe (III) in the tetragonal barium titanate lattice were systematically determined by density function theory calculations. All electron calculation was carried out in the local density approximation (LDA). It is shown that...

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Main Authors: Piyarat Nimmanpipug, Aroon Saelor, Laongnuan Srisombat, Vannajan Sanghiran Lee, Yongyut Laosiritaworn
Format: Journal
Published: 2018
Subjects:
Chemical Engineering
Materials Science
Online Access:https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84875719819&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/52350
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-523502018-09-04T09:30:15Z Density functional theory investigation of site predilection of Fe substitution in barium titanate Piyarat Nimmanpipug Aroon Saelor Laongnuan Srisombat Vannajan Sanghiran Lee Yongyut Laosiritaworn Chemical Engineering Materials Science The site predilection and effects of the impurity in the form of Fe (II) and Fe (III) in the tetragonal barium titanate lattice were systematically determined by density function theory calculations. All electron calculation was carried out in the local density approximation (LDA). It is shown that both Fe (II) and Fe (III) prefer to substitute at the titanium site with oxygen vacancy compensation as a result of lowest substitution energy. Effect of Fe dopant both in form of Fe (II) and Fe (III) at titanium site with oxygen vacancy compensation lead to change in electrical property in terms of energy band structure of the tetragonal barium titanate lattice. © 2012 Elsevier Ltd and Techna Group S.r.l. 2018-09-04T09:23:48Z 2018-09-04T09:23:48Z 2013-05-01 Journal 02728842 2-s2.0-84875719819 10.1016/j.ceramint.2012.10.080 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84875719819&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/52350
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
topic Chemical Engineering
Materials Science
spellingShingle Chemical Engineering
Materials Science
Piyarat Nimmanpipug
Aroon Saelor
Laongnuan Srisombat
Vannajan Sanghiran Lee
Yongyut Laosiritaworn
Density functional theory investigation of site predilection of Fe substitution in barium titanate
description The site predilection and effects of the impurity in the form of Fe (II) and Fe (III) in the tetragonal barium titanate lattice were systematically determined by density function theory calculations. All electron calculation was carried out in the local density approximation (LDA). It is shown that both Fe (II) and Fe (III) prefer to substitute at the titanium site with oxygen vacancy compensation as a result of lowest substitution energy. Effect of Fe dopant both in form of Fe (II) and Fe (III) at titanium site with oxygen vacancy compensation lead to change in electrical property in terms of energy band structure of the tetragonal barium titanate lattice. © 2012 Elsevier Ltd and Techna Group S.r.l.
format Journal
author Piyarat Nimmanpipug
Aroon Saelor
Laongnuan Srisombat
Vannajan Sanghiran Lee
Yongyut Laosiritaworn
author_facet Piyarat Nimmanpipug
Aroon Saelor
Laongnuan Srisombat
Vannajan Sanghiran Lee
Yongyut Laosiritaworn
author_sort Piyarat Nimmanpipug
title Density functional theory investigation of site predilection of Fe substitution in barium titanate
title_short Density functional theory investigation of site predilection of Fe substitution in barium titanate
title_full Density functional theory investigation of site predilection of Fe substitution in barium titanate
title_fullStr Density functional theory investigation of site predilection of Fe substitution in barium titanate
title_full_unstemmed Density functional theory investigation of site predilection of Fe substitution in barium titanate
title_sort density functional theory investigation of site predilection of fe substitution in barium titanate
publishDate 2018
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84875719819&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/52350
_version_ 1681423935061622784

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