Establishment of Structural and Elastic Properties of Titanate Compounds Based on Pb, Sn and Ge by First-Principles Calculation

Abstract:

Structural, electronic, and optical properties of PbTiO₃, SnTiO₃, and GeTiO₃ tetragonals (P4mm, 99 space group) were investigated using density functional theory as implemented in pseudo-potential plane wave in CASTEP computer code. The calculated equilibrium lattice parameter, electronic band structure, and optical properties for PbTiO₃ (reference compound) are in good agreement with the available experiment data. The result also shows that GeTiO₃ has a higher tetragonality (c/a=1.18) compared with SnTiO₃ (c/a=1.15) and PbTiO₃ (c/a=1.05). Calculations of the elastic constants of PbTiO₃, SnTiO₃, and GeTiO₃ tetragonals show that they are mechanically stable. The electronic band structure shows that PbTiO₃ has higher indirect band gap at X-G compared with SnTiO₃ and GeTiO₃, as explained in detail by the optical properties of ATiO₃ (A=Pb, Sn, Ge) through the refractive index and absorption coefficient.

• Periodical: Applied Mechanics and Materials (Volume 510)
• Pages: 57-62
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.510.57
• Online since: February 2014
• Authors: N.H. Hussin, M.F.M. Taib, N.A. Johari, F.W. Badrudin, Oskar Hasdinor Hassan, M.Z.A. Yahya*
• Keywords: CASTEP, Density Functional Theory (DFT), Electronic Properties, Optical Property, Structural

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