Abstract
For some glasses, there are fundamental units, “building blocks” (BBs), that exist in both the liquid and glassy phases. In this Brief Report, we introduce a systematic modeling technique based on the concept of BBs and obtain ab initio models of g-GeAsSe and g-AsGeSe. The total radial distribution function of g-GeAsSe shows pleasing agreement with experimental data. The partial pair-correlation functions are predicted for both g-GeAsSe and g-AsGeSe. The coordination statistics indicate that the “8-N” rule is often violated in these two ternary chalcogenide glasses. The electronic density of states with inverse participation ratio analysis is also reported.
- Received 16 November 2010
DOI:https://doi.org/10.1103/PhysRevB.83.092202
©2011 American Physical Society