کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7961825 1513932 2013 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles calculations of structural properties and lattice dynamics in ZnSexTe1−x alloys
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
First-principles calculations of structural properties and lattice dynamics in ZnSexTe1−x alloys
چکیده انگلیسی
We report ab initio calculations of the structural properties and lattice dynamics of ZnSexTe1−x. The structural, dielectric and dynamical properties were determined for the bulk materials (ZnSe and ZnTe). To study the alloy-disorder, special quasi-random structures are used, where the Se and Te atoms are randomly positioned and controlled by the pair correlation functions. The variation of lattice parameter, bonds length and radial distribution function, are calculated using a plane wave pseudopotential method within the density functional theory. A linear response approach is used to derive phonons spectra. The results are in good agreement with extended X-ray absorption fine structure (EXAFS) and Raman spectra.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 77, September 2013, Pages 403-407
نویسندگان
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