Ab initio calculation of vibrational frequencies of Ge0.25S0.75−yIy glass期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Ab initio calculation of vibrational frequencies of Ge0.25S0.75−yIy glass

Affiliation:	1. School of Physics, University of Hyderabad, Hyderabad, AP 500046, India;2. Department of Electrical and Computer Engineering and Computer Science, University of Cincinnati, Cincinnati, OH 45221-0030, USA

Abstract:	The vibrational frequencies of Ge₄, S₄, I₄, SI₃, Ge₂I₂, S₂I₂, Ge₂S₂, Ge₂SI, GeS₃, GeI₂S, Ge₃S and GeI₃ are computed using first principles. These frequencies are compared with those found experimentally in the Raman spectra of Ge_0.25S_0.75−xI_x glass. In this way, it is found that Ge₄, GeI₂S and GeI₃ tetrahedra occur in the glass. These tetrahedra are of different sizes so they stack to form the floppy phase of the glass.

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