کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1518006 | 1511598 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Bonding mechanism and relaxation energy of SrBi2B2O9SrBi2B2O9 (B=Ta,NbB=Ta,Nb): First-principles study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Using first-principles calculations, we have studied the electronic structures, the relaxation energy and the bonding mechanism of SrBi2B2O9SrBi2B2O9 (B=Ta,NbB=Ta,Nb). Unlike the case of prototype perovskites, the covalent bonding between cations and oxygen of SrBi2B2O9SrBi2B2O9 (B=Ta,NbB=Ta,Nb) does not directly stabilize their ferroelectric phase through reducing their total energy. Whereas, the ferroelectric stability of SBN and SBT is determined by a large relaxation energy derived from a larger distortion along with their phase transition. The origin of the spontaneous polarization of the materials is also briefly discussed in our present work.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 70, Issues 3–4, March–April 2009, Pages 707–712
Journal: Journal of Physics and Chemistry of Solids - Volume 70, Issues 3–4, March–April 2009, Pages 707–712
نویسندگان
H.B. Shu, L.Z. Sun, X.L. Zhong, J.B. Wang, Y.C. Zhou,