Structural and Electronic Properties of Type I Clathrates M8Ga16Ge30 (M = Ba, Sr, Yb) from First-Principles Calculations
Structural and Electronic Properties of Type I Clathrates M8Ga16Ge30 (M = Ba, Sr, Yb) from First-Principles Calculations
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第一性原理计算得出的 I 型包合物 M8Ga16Ge30 (M = Ba, Sr, Yb) 的结构和电子性质
DOI：
10.1007/s11664-011-1621-1
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发表时间：
2011
影响因子：
2.1
通讯作者：
C. Kong
中科院分区：
文献类型：
--
作者：
D. Li;L. Fang;S. Deng;H. Ruan;M. Saleem;W. H. Wei;C. Kong
In this work, the effects of filling atoms on the structural and electronic properties of type I clathrates M8Ga16Ge30(M = Ba, Sr, Yb) have been investigated by first-principles calculations. It is found that these alloys are all indirect-gap semiconductors, among which Yb8Ga16Ge30possesses the smallest band gap and the largest bulk modulus, and a unique feature of a sharp peak in the density of states (DOS) near the Fermi level, implying good potential as a thermoelectric material for band engineering. Moreover, calculations indicate direct chemical bonds between Yb and the nearest host Ga/Ge atoms, which can play an important role in the reduction of the lattice thermal conductivity via large off-center rattling of the Yb in the larger cage of the clathrate structure, suggesting that Yb8Ga16Ge30is of interest for future thermoelectric applications.
影响因子：
56.9
作者：
Heremans, Joseph P.;Jovovic, Vladimir;Snyder, G. Jeffrey
通讯作者：
Snyder, G. Jeffrey