Ab initio calculation of vibrational frequencies of Ge0.25S0.75-yIy glass

被引：18

作者：

Devi, VR

Madhavi, MB

Srihari, EL

Shrivastava, KN

Boolchand, P

机构：

[1] Univ Hyderabad, Sch Phys, Hyderabad 500046, Andhra Pradesh, India

[2] Univ Cincinnati, Dept Elect & Comp Engn & Comp Sci, Cincinnati, OH 45221 USA

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 2005年 / 351卷 / 6-7期

关键词：

D O I：

10.1016/j.jnoncrysol.2005.01.041

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The vibrational frequencies of Ge-4, S-4, I-4, S-13, Ge2I2, S2I2, Ge2S2, Ge2SI, GeS3, GeI2S, Ge3S and GeI3 are computed using first principles. These frequencies are compared with those found experimentally in the Raman spectra of Ge0.25S0.75-xIx glass. In this way, it is found that Ge-4, GeI2S and GeI3 tetrahedra occur in the glass. These tetrahedra are of different sizes so they stack to form the floppy phase of the glass. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：489 / 494

页数：6

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