Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5375816 | Chemical Physics | 2009 | 7 Pages |
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, PSTÂ =Â 1.1Â Cmâ2. Within ST analyzes of site projected density of states and chemical bonding indicate a reinforcement of the bond covalence with respect to Pb homologue. Both PT and ST exhibit anomalous large effective charges and the dielectric constant of ST is calculated larger than PT.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
S.F. Matar, I. Baraille, M.A. Subramanian,