کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7952005 | 1513704 | 2018 | 16 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-Principles Study on the Stability and Electronic Properties of Bi-Doped Sr3Ti2O7
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
شیمی مواد
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چکیده انگلیسی
The electronic and crystal structural properties of Bi-doped Sr3Ti2O7 are studied using the first principles density functional theory (DFT) based on pseudopotentials basis and plane-wave method. Our results show that the formation energy of Bi doping in Site-1 and Site-2 of Sr3Ti2O7 increases with increasing doping concentration. And at the same doping concentration, the formation energy of Bi doping in Site-2 is lower than that in Site-1. The undoped Sr3Ti2O7 is found to be an insulator and its Fermi level stays at the top of the valence band. While the Fermi level of the Bi-doped Sr3Ti2O7 moves into the bottom of conduction band, the system undergoes an insulator-to-metal phase transition. Furthermore, our calculation results demonstrated that the Fermi level of the Bi-doped Sr3Ti2O7 goes deeper into the bottom of conduction band with increasing doping concentration.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Materials Science & Technology - Volume 34, Issue 5, May 2018, Pages 891-898
Journal: Journal of Materials Science & Technology - Volume 34, Issue 5, May 2018, Pages 891-898
نویسندگان
Yanli Lu, Fang Liu, Xiang Li, Feng Gao, Zheng Chen,