کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1505616 993767 2011 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio vibrational and dielectric properties of chalcopyrite CdGeAs2
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Ab initio vibrational and dielectric properties of chalcopyrite CdGeAs2
چکیده انگلیسی

We have performed a first-principles study of structural, vibrational and dielectric properties of CdGeAs2. The calculations have been carried out within the local density functional approximation using norm-conserving pseudopotentials and a plane-wave basis. Calculations of the zone-center optical-mode frequencies (including longitudinal-optical/transverse-optical splitting), Born effective charge tensors for each atom, and dielectric constants, using density functional perturbation theory, are reported. The fully relaxed structural parameters are found to be in good agreement with experimental and other calculation data. All optical modes are identified and agree with infra-red and Raman measurements.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Sciences - Volume 13, Issue 2, February 2011, Pages 422–426
نویسندگان
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