Vibrational properties of tin clathrate materials
Vibrational properties of tin clathrate materials
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DOI：
10.1103/physrevb.65.235208
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发表时间：
2002-06-15
影响因子：
3.7
通讯作者：
Nolas, GS
中科院分区：
文献类型：
--
作者：
Myles, CW;Dong, J;Nolas, GS
我们对三种锡基笼状包合物材料的振动模式进行了密度泛函计算：纯 I 型 (Sn-46) 和 II 型 (Sn-136) 框架，以及供体/受体补偿化合物 Cs8Ga8Sn38。我们还从理论上识别了这些材料中的红外和拉曼活性模式，并计算了它们的拉曼光谱。此外，我们报告了 Cs8Ga8Sn38 拉曼光谱的测量结果，并将实验光谱与理论光谱进行了比较。通过这种方式，我们能够明确识别该材料中的低频“嘎嘎”振动模式，这是由于松散束缚在 Sn 笼中的 Cs 原子的运动造成的。
We have performed density functional calculations of the vibrational modes of three tin-based, cagelike clathrate materials: the pure type-I (Sn-46) and type-II (Sn-136) frameworks, and the donor/acceptor compensated compound Cs8Ga8Sn38. We have also theoretically identified the infrared- and Raman-active modes in these materials and have computed their Raman spectra. In addition, we report measurements of the Raman spectrum of Cs8Ga8Sn38 and compare the experimental spectrum with the theoretical one. By this means, we are able to unambiguously identify the low-frequency "rattling" vibrational modes in this material, which are due to the motion of the Cs atoms that are loosely bound in the Sn cages.