کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5447950 | 1511764 | 2017 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Anomalous behavior of rutile GeO2 facets: A computational 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
![عکس صفحه اول مقاله: Anomalous behavior of rutile GeO2 facets: A computational study Anomalous behavior of rutile GeO2 facets: A computational study](/preview/png/5447950.png)
چکیده انگلیسی
Due to its wide-ranging role in technologies such as electronic device manufacturing, strong attention has been devoted to GeO2. Although low-index facets of α-quartz polymorph of this mineral have been scrutinized in extenso, their rutile counterparts have been subject to oversight. We addressed this gap through a periodic first-principles approach. A multitude of DFT-based methods were exploited to examine the (110), (100), (101) and (001) sides of rutile GeO2. Unexpectedly, the (110) and (100) orientations turned out to be the most energetically preferred cuts, based on the method whereby they were simulated. On average, the stability sequence of the investigated planes was found as (110) > (100) > (101) > (001).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 199, 15 September 2017, Pages 552-556
Journal: Materials Chemistry and Physics - Volume 199, 15 September 2017, Pages 552-556
نویسندگان
Ali Abbaspour Tamijani, Elham Ebrahimiaqda,