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-Ge2As4Se4 and g-AsGe0.8Se0.8. The total radial distribution function of g-Ge2As4Se4 shows pleasing agreement with experimental data. The partial pair-correlation functions are predicted for both g-Ge2As4Se4 and g-AsGe0.8Se 0.8. 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.
Original language | English (US) |
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Article number | 092202 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 83 |
Issue number | 9 |
DOIs | |
State | Published - Mar 21 2011 |
Externally published | Yes |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics