First principles studies of SnTiO3 perovskite as a potential ferroelectric material

Abstract

In the context of the search for environment-respectful, lead- and bismuth- free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable tetragonal structure relative to cubic one. From the equation of state the equilibrium volume of SnTiO3 is found smaller than ferroelectric PbTiO3 (PT) in agreement with a smaller Sn2+ radius. While ionic displacements exhibit similar trends between ST and PT a larger tetragonality (c/a ratio) for ST results in a larger polarization, PST = 1.1 C.m2. The analysis of the electronic band structure detailing the Sn-O and Ti-O interactions points to a differentiated chemical bonding and a reinforcement of the covalent bonding with respect to Pb homologue.

publishes in Chemical Physics 355 (2009) 43-49

References in corpus (2)

• First-principles study of spontaneous polarization in multiferroic BiFeO${}_3$
• EXAFS study of lead-free relaxor ferroelectric BaTi(1-x)Zr(x)O3 at the Zr K-edge

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• Epitaxially strained SnTiO${}_3$ at finite temperatures
• Drastic changes of electronic structure and crystal chemistry upon oxidation of SnII2TiO4E2 into SnIV2TiO6: an ab initio study