کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8153211 | 1524763 | 2018 | 16 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic structure, magnetism and thermoelectric properties of double perovskite Sr2HoNbO6
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
First principles calculations on structural, electronic, magnetic and thermoelectric properties of newly synthesized perovskite Sr2HoNbO6 are carried out at the behest of much reliable density functional theory (DFT). The equilibrium lattice parameters at the cost of structural optimizations are observed to agree with the available experimental data. Three different methods for exchange correlations are utilized to investigate the electronic structure of this oxide. Spin polarized band structure calculations predict the semiconducting nature of this compound along with a large energy gap of 3.6â¯eV. Ferromagnetic interactions among the constituent atomic spin moments determine the total magnetic moment μâ¯=â¯4.0â¯Î¼B for this material with a maximum contribution from μHoâ¯=â¯3.95â¯Î¼B. In addition, the temperature dependent thermoelectric properties based on the electronic results of Sr2HoNbO6 in temperature range from 50 to 1000â¯K are investigated. The total negative Seebeck coefficient signifies the p-type conduction or holes as charge carriers along the selected temperature range. The outcome of this study specifies the maximum value of dimensionless figure of merit zTâ¯ââ¯0.97 at room temperature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 458, 15 July 2018, Pages 176-182
Journal: Journal of Magnetism and Magnetic Materials - Volume 458, 15 July 2018, Pages 176-182
نویسندگان
Shakeel Ahmad Khandy, Dinesh C. Gupta,