کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7922866 1511801 2015 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical studies of the paramagnetic perovskites MTaO3 (M = Ca, Sr and Ba)
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Theoretical studies of the paramagnetic perovskites MTaO3 (M = Ca, Sr and Ba)
چکیده انگلیسی
In the present density functional studies, structural, mechanical and magneto-electronic properties of CaTaO3, SrTaO3 and BaTaO3 perovskites have been investigated. The calculated structural parameters by DFT and analytical methods are found consistent with the experiments. The analytically calculated tolerance factors of these compounds as well as their mechanical properties show that they are stable in the cubic phase. Furthermore elastic properties show that these materials are ductile in nature and confirm that BaTaO3 is harder than the rest compounds. The calculated spin dependent magneto-electronic properties reveal the paramagnetic metallic nature of these compounds. The electrical conductivity curve demonstrates significant conductivity above room temperature. On the basis of the presented properties it is expected that these compounds could be efficient electrode materials and need experimental investigations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 162, 15 July 2015, Pages 308-315
نویسندگان
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