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

Article

关键词: AMORPHOUS-SILICON;    SYSTEMS;   

DOI  :  10.1103/PhysRevB.83.092202

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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