Article ID Journal Published Year Pages File Type
1486336 Journal of Non-Crystalline Solids 2006 5 Pages PDF
Abstract

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.

Related Topics
Physical Sciences and Engineering Materials Science Ceramics and Composites
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