کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1690067 | 1518962 | 2014 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical insights into structural-electronic relationships and relative stability of the Cu-, Al- and O-terminated CuAlO2(0001) surfaces
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سطوح، پوششها و فیلمها
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical insights into structural-electronic relationships and relative stability of the Cu-, Al- and O-terminated CuAlO2(0001) surfaces Theoretical insights into structural-electronic relationships and relative stability of the Cu-, Al- and O-terminated CuAlO2(0001) surfaces](/preview/png/1690067.png)
چکیده انگلیسی
Geometrical, electronic, energetic and thermodynamic properties of the Cu-, Al- and O-terminated CuAlO2(0001) surfaces have been studied by first-principles density functional theory (DFT) calculations. The atomic displacements and surface relaxations of four different terminations were taken into account. According to the results of the surface electronic properties, the Cu-terminated and Al-terminated CuAlO2(0001) surfaces are metallic, and the OI and OII surfaces present the p-type semiconductor surfaces. The surface energies and thermodynamic stability of CuAlO2(0001) surfaces have been analyzed, indicating that the OI surface is the thermodynamically most stable termination.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vacuum - Volume 107, September 2014, Pages 90-98
Journal: Vacuum - Volume 107, September 2014, Pages 90-98
نویسندگان
Qi-Jun Liu, Zheng-Tang Liu,