کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1504572 1510999 2013 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles study of structural and vibrational properties of Sr2BWO6 (B = Mg, Zn) in cubic and tetragonal phases
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
First principles study of structural and vibrational properties of Sr2BWO6 (B = Mg, Zn) in cubic and tetragonal phases
چکیده انگلیسی

The structural and vibrational properties of Sr2MgWO6 and Sr2ZnWO6 double perovskites in the space group Fm3¯m (cubic) and I4/m (tetragonal) have been investigated using the pseudopotential plane wave method based on density functional theory (DFT) under local density approximation (LDA) and generalized gradient approximation (GGA). The structural parameters along with the Raman and infrared wavenumbers at zone center are calculated. The calculated values of lattice constants and Raman wavenumbers are in very good agreement with the experimental values for both cubic and tetragonal phases.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Sciences - Volume 23, September 2013, Pages 72–78
نویسندگان
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