کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1614106 | 1516325 | 2013 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of elasticity, piezoelectricity, and nonlinear optical performance in monoclinic NaAsSe2
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Ab initio study of elasticity, piezoelectricity, and nonlinear optical performance in monoclinic NaAsSe2 Ab initio study of elasticity, piezoelectricity, and nonlinear optical performance in monoclinic NaAsSe2](/preview/png/1614106.png)
چکیده انگلیسی
Monoclinic NaAsSe2 (γ-NaAsSe2) has been reported to be a potential IR nonlinear optical material due to the very strong second harmonic generation (SHG). Here, we present a systematic density functional theory (DFT) study on the elasticity, SHG response, linear electro-optical (EO) effect, and piezoelectricity of this compound and analyze the microscopic origins of these properties. We find that γ-NaAsSe2 has smaller values of elastic moduli than those of AgGaSe2, and behaves in a ductile manner. The strong SHG response observed experimentally is well predicted by the 2n + 1 theorem and the “sum over states” expressions based on the DFT. As with the strong SHG response, γ-NaAsSe2 also presents large linear EO coefficient (r11 = 32.7 pm/V, as large as that of LiNbO3), and piezoelectric coefficient (e11 = 1.27 C/m2, about seven times larger than that of α-quartz). The highly distorted structure and the strong hybridizations between As and Se sp orbitals are identified as the chief sources of these unique properties. Our results demonstrate the potential applications of γ-NaAsSe2 in piezoelectric, electro-optical, and nonlinear optical devices.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 568, 15 August 2013, Pages 16-20
Journal: Journal of Alloys and Compounds - Volume 568, 15 August 2013, Pages 16-20
نویسندگان
Zuju Ma, Kechen Wu, Rongjian Sa, Qiaohong Li, Yongfan Zhang,