title: Ab Initio Comparison of Bonding Environments and Threshold Behavior in Ge(x)As10Se(90-x) and Ge(x)Sb10Se(90-x) Glass Models.
abstract: 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.
authors.affiliation: †Theoretical Chemical and Quantum Physics, School of Applied Sciences, RMIT University, 124 La Trobe Street, Melbourne, Victoria 3000, Australia.
authors.forename: George
authors.initials: G
authors.lastname: Opletal
authors.affiliation: †Theoretical Chemical and Quantum Physics, School of Applied Sciences, RMIT University, 124 La Trobe Street, Melbourne, Victoria 3000, Australia.
authors.forename: Daniel W
authors.initials: DW
authors.lastname: Drumm
authors.affiliation: ‡School of Physics and Astronomy, Monash University, Clayton 3800, Victoria, Australia.
authors.forename: Timothy C
authors.initials: TC
authors.lastname: Petersen
authors.affiliation: §Centre for Ultrahigh Bandwidth Devices for Optical Systems (CUDOS), Laser Physics Centre, Research School of Physics and Engineering, The Australian National University, Canberra, ACT 0200, Australia.
authors.forename: Rong P
authors.initials: RP
authors.lastname: Wang
authors.affiliation: †Theoretical Chemical and Quantum Physics, School of Applied Sciences, RMIT University, 124 La Trobe Street, Melbourne, Victoria 3000, Australia.
authors.forename: Salvy P
authors.initials: SP
authors.lastname: Russo