Ab Initio Comparison of Bonding Environments and Threshold Behavior in GexAs10Se90-x and GexSb10Se90-x Glass Models

Opletal, G, Drumm, D, Petersen, T, Wang, R and Russo, S 2015, 'Ab Initio Comparison of Bonding Environments and Threshold Behavior in GexAs10Se90-x and GexSb10Se90-x Glass Models', Journal of Physical Chemistry A, vol. 119, no. 24, pp. 6421-6427.


Document type: Journal Article
Collection: Journal Articles

Title Ab Initio Comparison of Bonding Environments and Threshold Behavior in GexAs10Se90-x and GexSb10Se90-x Glass Models
Author(s) Opletal, G
Drumm, D
Petersen, T
Wang, R
Russo, S
Year 2015
Journal name Journal of Physical Chemistry A
Volume number 119
Issue number 24
Start page 6421
End page 6427
Total pages 7
Publisher American Chemical Society
Abstract 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-Se-2 structural units beyond the MCN = 2.67 threshold in the GeAsSe glasses.
Subject Condensed Matter Physics not elsewhere classified
Keyword(s) Germanium
Glass
Refractive index
Selenium compounds Ab initio
Ab initio models
Atomic chains
Bonding environment
Glass models
Structural unit
Threshold behavior
DOI - identifier 10.1021/acs.jpca.5b00039
Copyright notice © 2015 American Chemical Society
ISSN 1089-5639
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