Crystal and Band Structures, Bonding, and Optical Properties of Solid Compounds of Alkaline Indium (III) Pyrophosphates MInP2O7 (M = Na, K, Rb, Cs)

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• 作者：Yongchun Zhang ; Wendan Cheng ; Dongsheng Wu ; Hao Zhang ; Dagui Chen ; Yajing Gong ; and Zigui Kan
• 刊名：Chemistry of Materials
• 出版年：2004
• 出版时间：October 19, 2004
• 年：2004
• 卷：16
• 期：21
• 页码：4150 - 4159
• 全文大小：239K
• 年卷期：v.16,no.21(October 19, 2004)
• ISSN：1520-5002

文摘

Ternary indium (III) pyrophosphates with three-dimensional frameworks of MInP₂O₇ (M= Na, K, Rb, Cs) have been found, and the crystal structures have been first reported inthis paper. The optical and bonding properties were investigated in terms of the absorptionand emission spectra, as well as the calculated band structures and density of states. Thecrystal band structures calculated by the DFT method show that the solid compounds ofMInP₂O₇ are insulators with direct band gaps, and the calculated average third-ordersusceptibilities are increasing in the order of K < Rb < Cs in the MInP₂O₇ crystal (M = K,Rb, Cs).