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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Bibliographic Details
Main Authors: Piyarat Nimmanpipug, Aroon Saelor, Laongnuan Srisombat, Vannajan Sanghiran Lee, Yongyut Laosiritaworn
Format: Journal
Published: 2018
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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