کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1611989 | 1516300 | 2014 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
NMR and computational study of Ba8CuxGe46-x clathrate semiconductors
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
Ba8CuxGe46-x is a type-I clathrate material that forms as a semiconductor in a narrow composition range corresponding to the electron-balanced Zintl composition, with x = 5.3. We use NMR spectroscopy combined with ab initio electronic structure calculations to probe the electronic and structural behavior of these materials. Computational results based on a superstructure model for the atomic configuration of the alloy provide good agreement with the electric quadrupole-broadened NMR lineshapes. Modeling using the modified Becke-Johnson (TB-mBJ) exchange potential is also shown to agree well with experimental NMR Knight shifts. The results indicate that the Cu-Ge balance is the main factor determining the carrier density, within a narrow stability range near the ideal Zintl composition.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 593, 25 April 2014, Pages 261-266
Journal: Journal of Alloys and Compounds - Volume 593, 25 April 2014, Pages 261-266
نویسندگان
Jing-Han Chen, Ali Sirusi Arvij, Xiang Zheng, Sergio Y. Rodriguez, Joseph H. Jr.,