کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1486336 1510556 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Studies of the phonon density of states in ab initio generated amorphous structures of pure silicon
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Studies of the phonon density of states in ab initio generated amorphous structures of pure silicon
چکیده انگلیسی

Using a 216-atom amorphous periodic cubic supercell generated with the ab initio ‘undermelt-quench’ procedure previously reported, we have undertaken the study of vibrational properties of pure amorphous silicon, a-Si, with a density of 2.33 g/cm3. The radial distribution function obtained for the 216-atom random structure agrees with previous results for a 64-atom structure. For the density functional calculation the Harris-relaxed structure was used to obtain the vibrational modes. For the classical calculation the structure, obtained with the Harris functional, was relaxed using the Tersoff potential and the vibrational modes calculated. Both results agree very well with experiment indicating that our amorphous cell closely resembles the real material.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Non-Crystalline Solids - Volume 352, Issues 9–20, 15 June 2006, Pages 1032–1036
نویسندگان
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