Ab Initio Comparison of Bonding Environments and Threshold Behavior in GexAs10Se90鈥?i>x and GexSb10Se90鈥?i>x Gla

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• 作者：George Opletal ; Daniel W. Drumm ; Timothy C. Petersen ; Rong P. Wang ; Salvy P. Russo
• 刊名：Journal of Physical Chemistry A
• 出版年：2015
• 出版时间：June 18, 2015
• 年：2015
• 卷：119
• 期：24
• 页码：6421-6427
• 全文大小：477K
• ISSN：1520-5215

文摘

Ab initio models of Ge_xAs₁₀Se_90鈥?i>x, and Ge_xSb₁₀Se_90鈥?i>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鈥揂s鈥揝e₂ structural units beyond the MCN = 2.67 threshold in the GeAsSe glasses.