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

George Opletal; Daniel W. Drumm; Timothy C. Petersen; Rong P. Wang; Salvy P. Russo

doi:10.1021/acs.jpca.5b00039

Ab Initio Comparison of Bonding Environments and Threshold Behavior in Ge_xAs₁₀Se_{90- x} and Ge_xSb₁₀Se_{90- x} Glass Models

George Opletal^*, Daniel W. Drumm, Timothy C. Petersen, Rong P. Wang, Salvy P. Russo

^*Corresponding author for this work

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

8 Citations (Scopus)

Abstract

Ab initio models of Ge_xAs₁₀Se_90-x, and Ge_xSb₁₀Se_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.

Original language	English
Pages (from-to)	6421-6427
Number of pages	7
Journal	Journal of Physical Chemistry A
Volume	119
Issue number	24
DOIs	https://doi.org/10.1021/acs.jpca.5b00039
Publication status	Published - 18 Jun 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 Petersen, \{Timothy C.\} and Wang, \{Rong P.\} and Russo, \{Salvy P.\}",

note = "Publisher Copyright: {\textcopyright} 2015 American Chemical Society.",

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day = "18",

doi = "10.1021/acs.jpca.5b00039",

language = "English",

volume = "119",

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journal = "Journal of Physical Chemistry A",

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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 C.

AU - Wang, Rong P.

AU - Russo, Salvy P.

PY - 2015/6/18

Y1 - 2015/6/18

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 - https://www.scopus.com/pages/publications/84935038281

U2 - 10.1021/acs.jpca.5b00039

DO - 10.1021/acs.jpca.5b00039

M3 - Article

SN - 1089-5639

VL - 119

SP - 6421

EP - 6427

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 24

ER -

Ab Initio Comparison of Bonding Environments and Threshold Behavior in Ge_xAs₁₀Se_{90- x} and Ge_xSb₁₀Se_{90- x} Glass Models

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