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

doi:10.1021/acs.jpca.5b00039

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

School of Physics and Astronomy

Research output: Contribution to journal › Article › Research › peer-review

4 Citations (Scopus)

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-Se2 structural units beyond the MCN = 2.67 threshold in the GeAsSe glasses.

Original language	English
Pages (from-to)	6421-6427
Number of pages	7
Journal	The Journal of Physical Chemistry A
Volume	119
Issue number	24
DOIs	https://doi.org/10.1021/acs.jpca.5b00039
Publication status	Published - 2015

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

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-Se2 structural units beyond the MCN = 2.67 threshold in the GeAsSe glasses.",

author = "George Opletal and Drumm, {Daniel W} and Timothy Petersen and Wang, {Rong Ping} and Russo, {Salvy Peter}",

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publisher = "American Chemical Society",

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T1 - Ab initio comparison of bonding environments and threshold behavior in GexAs10Se90-x and GexSb10Se90-x glass models

AU - Opletal, George

AU - Drumm, Daniel W

AU - Petersen, Timothy

AU - Wang, Rong Ping

AU - Russo, Salvy Peter

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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.

UR - http://pubs.acs.org.ezproxy.lib.monash.edu.au/doi/pdf/10.1021/acs.jpca.5b00039

U2 - 10.1021/acs.jpca.5b00039

DO - 10.1021/acs.jpca.5b00039

M3 - Article

VL - 119

SP - 6421

EP - 6427

JO - The Journal of Physical Chemistry A

JF - The Journal of Physical Chemistry A

SN - 1089-5639

IS - 24

ER -

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

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