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Ab initio comparison of bonding environments and threshold behavior in Ge(x)As10Se(90-x) and Ge(x)Sb10Se(90-x) glass models

journal contribution
posted on 2015-06-18, 00:00 authored by George Opletal, Daniel DrummDaniel Drumm, Timothy C Petersen, Rong P Wang, Salvy P Russo
Ab initio models of Ge(x)As10Se(90-x), and Ge(x)Sb10Se(90-x) glasses are constructed, and their bonding environments are characterized and compared against each other and to recent experimental studies of equivalent glasses at the same stoichiometry and density. A minimum in the linear refractive index is found to correlate with a maximum in the number of length-one, predominantly Se, atomic chains for both glass types. The threshold behavior difference between GeAsSe and GeSbSe is shown to be due to the appearance of As-As-Se2 structural units beyond the MCN = 2.67 threshold in the GeAsSe glasses.

History

Journal

Journal of physical chemistry a

Volume

119

Issue

24

Pagination

6421 - 6427

Publisher

American Chemical Society

Location

Washington, D.C.

ISSN

1089-5639

eISSN

1520-5215

Language

eng

Publication classification

C1.1 Refereed article in a scholarly journal

Copyright notice

2015, American Chemical Society

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