کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8014401 | 1517171 | 2018 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Evidence for Jahn-Teller compression in the (Mg, Co, Ni, Cu, Zn)O entropy-stabilized oxide: A DFT study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فناوری نانو (نانو تکنولوژی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Evidence for Jahn-Teller compression in the (Mg, Co, Ni, Cu, Zn)O entropy-stabilized oxide: A DFT study Evidence for Jahn-Teller compression in the (Mg, Co, Ni, Cu, Zn)O entropy-stabilized oxide: A DFT study](/preview/png/8014401.png)
چکیده انگلیسی
The local atomic configuration and the electronic structure of the octahedral Cu2+ centers in the entropy-stabilized oxides (ESOs), (MgCoNiZn)1âxCuxO (xâ¯=â¯0.13, 0.2, 0,.26), have been investigated using density functional theory. The calculated Cu-O bond lengths combined with the analysis of the electronic density of states indicate that â¼10% of the CuO6 octahedra in ESOs undergo Jahn-Teller (JT) compression. This unexpected behavior is likely related to the structural constraints imposed by the rocksalt lattice and reflects the competition between the regular octahedral environment preferred by the cations in the system and the JT distortion imposed by the Cu-centers. The orientation of the distortions appears to be random, in agreement with recent experimental results.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Letters - Volume 217, 15 April 2018, Pages 300-303
Journal: Materials Letters - Volume 217, 15 April 2018, Pages 300-303
نویسندگان
Zs. Rák, J.-P. Maria, D.W. Brenner,