کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1517950 | 1511599 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study of electronic structure, chemical bonding, and optical properties of cubic SrHfO3
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Electronic structure and optical properties of SrHfO3 are calculated using the full potential linearized augmented plane wave plus local orbitals method. The calculated equilibrium lattice is in reasonable agreement with the experimental data. From the density of states (DOS) as well as charge density studies, we find that the bonding between Sr and HfO3 is mainly ionic and that HfO3 entities bond covalently. The complex dielectric functions are calculated, which are in good agreement with the available experimental results. The effect of the spin–orbit coupling on the optical properties is also investigated and found to be quite small.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 70, Issue 2, February 2009, Pages 412–416
Journal: Journal of Physics and Chemistry of Solids - Volume 70, Issue 2, February 2009, Pages 412–416
نویسندگان
Zhenbao Feng, Haiquan Hu, Shouxin Cui, Chenglin Bai, Hengshuai Li,