Studies of the phonon density of states in ab initio generated amorphous structures of pure silicon
作者： Alexander Valladares , R.M. Valladares , F. Alvarez-Ramírez , Ariel A. Valladares
DOI: 10.1016/J.JNONCRYSOL.2006.02.034
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摘要: Abstract Using a 216-atom amorphous periodic cubic supercell generated with the ab initio ‘undermelt-quench’ procedure previously reported, we have undertaken study of vibrational properties pure silicon, a-Si, density 2.33 g/cm3. The radial distribution function obtained for random structure agrees previous results 64-atom structure. For functional calculation Harris-relaxed was used to obtain modes. classical structure, Harris functional, relaxed using Tersoff potential and modes calculated. Both agree very well experiment indicating that our cell closely resembles real material.
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