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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2014
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th-cmuir.6653943832-69172014-08-30T03:51:23Z Density functional theory investigation of site predilection of Fe substitution in barium titanate Nimmanpipug P. Saelor A. Srisombat L. Lee V.S. Laosiritaworn Y. 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. 2014-08-30T03:51:23Z 2014-08-30T03:51:23Z 2013 Conference Paper 02728842 10.1016/j.ceramint.2012.10.080 CINND http://www.scopus.com/inward/record.url?eid=2-s2.0-84875719819&partnerID=40&md5=70aabcbf70ed3be6b18005aa8e83be1f http://cmuir.cmu.ac.th/handle/6653943832/6917 English |
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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 |
Conference or Workshop Item |
| author |
Nimmanpipug P. Saelor A. Srisombat L. Lee V.S. Laosiritaworn Y. |
| spellingShingle |
Nimmanpipug P. Saelor A. Srisombat L. Lee V.S. Laosiritaworn Y. Density functional theory investigation of site predilection of Fe substitution in barium titanate |
| author_facet |
Nimmanpipug P. Saelor A. Srisombat L. Lee V.S. Laosiritaworn Y. |
| author_sort |
Nimmanpipug P. |
| 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 |
2014 |
| url |
http://www.scopus.com/inward/record.url?eid=2-s2.0-84875719819&partnerID=40&md5=70aabcbf70ed3be6b18005aa8e83be1f http://cmuir.cmu.ac.th/handle/6653943832/6917 |
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1681420703530745856 |