کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1812430 | 1025616 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principles studies on the structural and electronic properties of Srn+1TinO3n+1 (n=1, 2, 3, â)
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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
Structural and electronic properties of Srn+1TinO3n+1 (n=1, 2, 3, â) are studied using first principles calculations. Differences in these properties of Srn+1TinO3n+1 are compared. There are two kinds of O in Srn+1TinO3n+1 from the structural point of view: one coordinated and two coordinated O. From analysis on the density of states projected to different atoms, the bonding nature is discussed. Although Ti-O bonds are mainly ionic when O atom is bonded with two Ti atoms, a certain covalent feature is clearly observed. When the O atom is bonded with only one Ti atom, the Ti-O bond is completely ionic. We also verified the interaction between Ti and O by analyzing the band decomposed charge densities.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 405, Issue 23, 1 December 2010, Pages 4780-4784
Journal: Physica B: Condensed Matter - Volume 405, Issue 23, 1 December 2010, Pages 4780-4784
نویسندگان
Y.C. Zuo, C.Y. Ouyang, S.Q. Shi, M.S. Lei,