Investigation of vibrational properties and ferroelectric instability of doped perovskite barium titanate (BaTi0.6Nb0.2Fe 0.1O3)

Investigation of vibrational properties and ferroelectric instability of doped perovskite barium titanate (BaTi0.6Nb0.2Fe 0.1O3)

The structural and vibrational properties of doped and non-doped tetragonal barium titanate were predicted from density functional theories (DFT) with LDA and GGA/PW91. The doped structures were doped with niobium ion (Nb 5+ ) and ferrous (Fe 2+ ) that substitute at the titanium sites. All possible...

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Main Authors: Wiranwit Wangkawee, Laongnuan Srisombat, Piyarat Nimmanpipug
Format: Journal
Published: 2018
Online Access:https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84892846420&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/45230
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-452302018-01-24T06:07:03Z Investigation of vibrational properties and ferroelectric instability of doped perovskite barium titanate (BaTi0.6Nb0.2Fe 0.1O3) Wiranwit Wangkawee Laongnuan Srisombat Piyarat Nimmanpipug The structural and vibrational properties of doped and non-doped tetragonal barium titanate were predicted from density functional theories (DFT) with LDA and GGA/PW91. The doped structures were doped with niobium ion (Nb 5+ ) and ferrous (Fe 2+ ) that substitute at the titanium sites. All possible structures were generated and assessed. The results indicate that the splitting of phonon modes was observed in doped structures which have been considered responsible for the ferroelectric instability. © 2014 Copyright Taylor and Francis Group, LLC. 2018-01-24T06:07:03Z 2018-01-24T06:07:03Z 2014-01-02 Journal 15635112 00150193 2-s2.0-84892846420 10.1080/00150193.2013.850330 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84892846420&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/45230
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
description The structural and vibrational properties of doped and non-doped tetragonal barium titanate were predicted from density functional theories (DFT) with LDA and GGA/PW91. The doped structures were doped with niobium ion (Nb 5+ ) and ferrous (Fe 2+ ) that substitute at the titanium sites. All possible structures were generated and assessed. The results indicate that the splitting of phonon modes was observed in doped structures which have been considered responsible for the ferroelectric instability. © 2014 Copyright Taylor and Francis Group, LLC.
format Journal
author Wiranwit Wangkawee
Laongnuan Srisombat
Piyarat Nimmanpipug
spellingShingle Wiranwit Wangkawee
Laongnuan Srisombat
Piyarat Nimmanpipug
Investigation of vibrational properties and ferroelectric instability of doped perovskite barium titanate (BaTi0.6Nb0.2Fe 0.1O3)
author_facet Wiranwit Wangkawee
Laongnuan Srisombat
Piyarat Nimmanpipug
author_sort Wiranwit Wangkawee
title Investigation of vibrational properties and ferroelectric instability of doped perovskite barium titanate (BaTi0.6Nb0.2Fe 0.1O3)
title_short Investigation of vibrational properties and ferroelectric instability of doped perovskite barium titanate (BaTi0.6Nb0.2Fe 0.1O3)
title_full Investigation of vibrational properties and ferroelectric instability of doped perovskite barium titanate (BaTi0.6Nb0.2Fe 0.1O3)
title_fullStr Investigation of vibrational properties and ferroelectric instability of doped perovskite barium titanate (BaTi0.6Nb0.2Fe 0.1O3)
title_full_unstemmed Investigation of vibrational properties and ferroelectric instability of doped perovskite barium titanate (BaTi0.6Nb0.2Fe 0.1O3)
title_sort investigation of vibrational properties and ferroelectric instability of doped perovskite barium titanate (bati0.6nb0.2fe 0.1o3)
publishDate 2018
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84892846420&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/45230
_version_ 1681422706588778496

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