Building block modeling technique: Application to ternary chalcogenide glasses g-Ge2As4Se4 and g-AsGe 0.8Se0.8

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

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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 languageEnglish
Article number092202
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number9
DOIs
StatePublished - Mar 21 2011
Externally publishedYes

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