First principles studies of SnTiO3 perovskite as a potential ferroelectric material.
BARAILLE, Isabelle
Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
BARAILLE, Isabelle
Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
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Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
Language
en
Article de revue
This item was published in
Chemical Physics. 2009, vol. 355, n° 1, p. 43-49
Elsevier
English Abstract
In the context of the search for environment-respectful, Pb- and Bi- free chem. compds. for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a ...Read more >
In the context of the search for environment-respectful, Pb- and Bi- free chem. compds. 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 equil. vol. of SnTiO3 is found smaller than ferroelec. 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.m-2. The anal. of the electronic band structure detailing the Sn-O and Ti-O interactions points to a differentiated chem. bonding and a reinforcement of the covalent bonding with respect to Pb homologRead less <
English Keywords
tin titanate ferroelec crystallinity band structure simulation
Origin
Hal imported