کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7961812 | 1513932 | 2013 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of structural, electronic and thermodynamic properties of tungstate double perovskites Ba2MWO6 (MÂ =Â Mg, Ni, Zn)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structural and electronic properties of the double perovskite Ba2MWO6 with MÂ =Â Mg, Ni, Zn have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method by employing both the local density approximation (LDA) and the generalized gradient approximation (GGA), which are based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. However, we have evaluated the ground state quantities such as lattice parameter, bulk modulus and its pressure derivative. Also, we have presented the results of the band structures and densities of states. These results were in favorable agreement with previous theoretical works and the existing experimental data. To complete the fundamental characteristics of these compounds we have analyzed the thermodynamic properties such as thermal expansion coefficient, heat capacities and other structural parameters in the whole pressure range from 0 to 20Â GPa and temperature range from 0 to 1000Â K.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 77, September 2013, Pages 316-321
Journal: Computational Materials Science - Volume 77, September 2013, Pages 316-321
نویسندگان
O. Sahnoun, H. Bouhani-Benziane, M. Sahnoun, M. Driz, C. Daul,