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

• 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
• Institution: Chiang Mai University

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...