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...

Full description

Saved in:
Bibliographic Details
Main Authors: Piyarat Nimmanpipug, Aroon Saelor, Laongnuan Srisombat, Vannajan Sanghiran Lee, Yongyut Laosiritaworn
Format: Journal
Published: 2018
Subjects:
Online Access:https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84875719819&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/52350
Tags: Add Tag
No Tags, Be the first to tag this record!
Institution: Chiang Mai University
Description
Summary: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.