Building block modeling technique: Application to ternary chalcogenide glasses g-Ge2As4Se4 and g-AsGe0.8Se0.8

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-AsGe0.8Se0.8. 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.