کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7920600 | 1511490 | 2018 | 28 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic, optical, infrared, and elastic properties of KCdCO3F from first principles
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
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چکیده انگلیسی
KCdCO3F is a newly synthesized promising ultraviolet nonlinear optical crystal, but its structure is disputed and its fundamental properties have not been well studied. Here our first-principles study indicates that the structure with the space group P6¯c2 is energetically more stable than the P6¯m2 phase. We systematically investigated its electronic, optical, vibrational, infrared, and elastic properties. The results reveal that KCdCO3F is a direct-band-gap insulator with rather flat bands below the Fermi level. Analyses of its partial density of states revealed that the top (bottom) of its valence (conduction) band is formed by the O 2p (Cd 5s) orbital. It is a negative uniaxial crystal with ionic-covalent nature. Both infrared-active and Raman-active modes exist at its Brillouin zone center, and ions contribute more to its static dielectric constants. Its optical spectra in the visual and infrared ranges were studied, and their origins were revealed. Calculations indicate that KCdCO3F is mechanically stable but anisotropic since it is more vulnerable to shear stress and is easy to cleave along the c axis.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 116, May 2018, Pages 353-359
Journal: Journal of Physics and Chemistry of Solids - Volume 116, May 2018, Pages 353-359
نویسندگان
Xue-Qian Huang, Han-Yu Xue, Can Zhang, Dong-Dong Pang, Zhen-Long Lv, Man-Yi Duan,