کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375816 | 1389339 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principles studies of SnTiO3 perovskite as potential environmentally benign ferroelectric material
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 355, Issue 1, 7 January 2009, Pages 43-49
Journal: Chemical Physics - Volume 355, Issue 1, 7 January 2009, Pages 43-49
نویسندگان
S.F. Matar, I. Baraille, M.A. Subramanian,