Authors
Mark Cobb, DA Drabold, RL Cappelletti
Publication date
1996/11/1
Journal
Physical Review B
Volume
54
Issue
17
Pages
12162
Publisher
American Physical Society
Description
We present results of an ab initio molecular-dynamics study of glassy GeSe 2 using a 216 atom model. The network topology of our model is analyzed through partial pair correlations, angle distributions, partial static structure factors, and ring structures. The total static structure factor and first sharp diffraction peak are in good agreement with experiment. The vibrational density of states and dynamical structure factor are in good agreement with experimental results as well. We have visualized the normal modes vectors in order to qualitatively understand their motion. The electronic density of states compares very well with experimental ultraviolet photoemission spectroscopy and x-ray photoemission spectroscopy measurements. The localization of the electronic states is analyzed.© 1996 The American Physical Society.
Total citations
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