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: | , , , , |
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| 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/6653943832/47970 |
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| Institution: | Chiang Mai University |