Ab Initio Comparison of Bonding Environments and Threshold Behavior in Ge(x)As10Se(90-x) and Ge(x)Sb10Se(90-x) Glass Models.

J Phys Chem A

†Theoretical Chemical and Quantum Physics, School of Applied Sciences, RMIT University, 124 La Trobe Street, Melbourne, Victoria 3000, Australia.

Published: June 2015

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.

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http://dx.doi.org/10.1021/acs.jpca.5b00039DOI Listing

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