کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1295800 1498416 2005 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic structure and lithium ion migration of La4/3−yLi3yTi2O6 using cluster model
موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
پیش نمایش صفحه اول مقاله
Electronic structure and lithium ion migration of La4/3−yLi3yTi2O6 using cluster model
چکیده انگلیسی

We used the DV-Xα cluster method to calculate the electronic state of La4/3−yLi3yTi2O6 (y = 0.21). The model cluster used is the formula LiTi8O20 and the density of state (DOS), the bond overlap population (BOP) and the net charge (NC) were calculated. A Li ion in the model cluster was moved from 1b site to another 1b site along the x-axis, and the BOP and the NC calculated were discussed. The potential energy was calculated with the movement of the Li ion along the x-axis.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Ionics - Volume 176, Issues 31–34, October 2005, Pages 2341–2344
نویسندگان
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