An investigation on the effect of La3+ alteration on structural properties of perovskite PbTiO3: Total energy calculation

• Published in: Key Engineering Materials
• Main Author: Hussin N.H.; Saimin M.N.S.; Salleh N.; Hassan O.H.; Yahya M.Z.A.; Taib M.F.M.
• Format: Conference paper
• Language: English
• Published: Trans Tech Publications Ltd 2016
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84999016834&doi=10.4028%2fwww.scientific.net%2fKEM.708.42&partnerID=40&md5=df547d9cd86e1a7a85df9dec2c555cd0

In this study, first principles calculations based on density functional theory were used to evaluate optimized sructures and the total energy of the La doped PbTiO3 tetragonal (P4mm phase group). The calculations were conducted using local density approximation (LDA) functional as implemented in Cambridge Serial Total Energy Package (CASTEP) computer code. The different composition of Lanthanum (x) were doped on PbTiO3 resulting Pb1-xLaxTiO3 and its effect on the structural of Pb1-xLaxTiO3 were investigated. The different composition of La changed the lattice parameter and the volume of Pb1-xLaxTiO3. The total energy also were calculated and x= 0.2 is suitable composition of dapant to doped with PbTiO3 which is more stable compared with the other composition. The results are compared with experimental and other theoretical data. © 2016 Trans Tech Publications, Switzerland.