Ab initio comparison of bonding environments and threshold behavior in GexAs10Se90-x and GexSb10Se90-x glass models

George Opletal, Daniel W Drumm, Timothy Petersen, Rong Ping Wang, Salvy Peter Russo

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Ab initio models of GexAs10Se90-x, and GexSb10Se90-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.
Original languageEnglish
Pages (from-to)6421-6427
Number of pages7
JournalThe Journal of Physical Chemistry A
Issue number24
Publication statusPublished - 2015

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