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The structural, electronic, and optical properties of the special lone pair ferroelectric materials with tetragonal structures, namely, PbTiO 3 , SnTiO 3 , and GeTiO 3 (P4mm, 99 space group), were investigated using density functional theory implemented in a pseudo-potential plane wave using the CASTEP computer code. The electronic properties indicated that hybridizations occur among anion O 2p, special lone pair (ns2), and the Ti 3d states. The complex dielectric constant was used to explain the comparison of optical properties of ATiO 3 (A = Pb,Sn,Ge) relative to their electron transition from conduction to valence.

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