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

被引：10

作者：

Cai, B. ^{[1
]}

Zhang, X. ^{[2
]}

Drabold, D. A. ^{[1
]}

机构：

[1] Ohio Univ, Dept Phys & Astron, Athens, OH 45701 USA

[2] Univ Texas MD Anderson Canc Ctr, Dept Radiat Phys, Houston, TX 77030 USA

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 09期

关键词：

AMORPHOUS-SILICON; SYSTEMS;

D O I：

10.1103/PhysRevB.83.092202

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页数：4

共 22 条

[1] Electron-phonon coupling is large for localized states [J].