Building block modeling technique: Application to ternary chalcogenide glasses g-Ge${}_{2}$As${}_{4}$Se${}_{4}$ and g-AsGe${}_{0.8}$Se${}_{0.8}$

Building block modeling technique: Application to ternary chalcogenide glasses g-Ge $_{2}$ As $_{4}$ Se $_{4}$ and g-AsGe $_{0.8}$ Se $_{0.8}$

B. Cai, X. Zhang, and D. A. Drabold

Phys. Rev. B 83, 092202 – Published 21 March 2011

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.