First-Principles Comparative Study of the Electronic and Optical Properties of Tetragonal (P4mm) ATiO^sub 3^ (A = Pb,Sn,Ge)

The structural, electronic, and optical properties of the special lone pair ferroelectric materials with tetragonal structures, namely, PbTiO^sub 3^, SnTiO^sub 3^, and GeTiO^sub 3^ (P4mm, 99 space group), were investigated using density functional theory implemented in a pseudo-potential plane wave...

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Bibliographic Details
Published in:	Integrated ferroelectrics Vol. 155; no. 1; p. 23
Main Authors:	Taib, M FM, Yaakob, M K, Badrudin, F W, Rasiman, M SA, Kudin, T IT, Hassan, O H, Yahya, M ZA
Format:	Journal Article
Language:	English
Published:	Philadelphia Taylor & Francis Ltd 01-01-2014
Subjects:	Comparative analysis Density Dielectrics Ferroelectrics Optical properties
Online Access:	Get full text
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Summary:	The structural, electronic, and optical properties of the special lone pair ferroelectric materials with tetragonal structures, namely, PbTiO^sub 3^, SnTiO^sub 3^, and GeTiO^sub 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^sub 3^ (A = Pb,Sn,Ge) relative to their electron transition from conduction to valence.
ISSN:	1058-4587 1607-8489