An Investigation on the Effect of La³⁺ Alteration on Structural Properties of Perovskite PbTiO₃: Total Energy Calculation

Abstract:

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 Pb_1-xLa_xTiO₃ and its effect on the structural of Pb_1-xLa_xTiO₃ were investigated. The different composition of La changed the lattice parameter and the volume of Pb_1-xLa_xTiO₃. 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.

• Periodical: Key Engineering Materials (Volume 708)
• Pages: 42-45
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.708.42
• Online since: September 2016
• Authors: Nur Hafiz Hussin*, Muhammad Noor Syazwan Saimin, Nunshaimah Salleh, Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya, Mohamad Fariz Mohamad Taib
• Keywords: Density Functional Theory, First Principles, Structural Properties, Total Energy

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