Building block modeling technique: Application to ternary chalcogenide glasses g-Ge2As4Se4and g-AsGe0.8Se0.8

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-Ge${}_{2}$As${}_{4}$Se${}_{4}$ and g-AsGe${}_{0.8}$Se${}_{0.8}$. The total radial distribution function of g-Ge${}_{2}$As${}_{4}$Se${}_{4}$ shows pleasing agreement with experimental data. The partial pair-correlation functions are predicted for both g-Ge${}_{2}$As${}_{4}$Se${}_{4}$ and g-AsGe${}_{0.8}$Se${}_{0.8}$. 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.