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- W2012622134 abstract "A new Sb-based type-I clathrate family involving group 11 or 12 elements has been studied by density functional theory (DFT) calculations. The hypothetical Cu/Ag−Sb- and Zn/Cd−Sb-based compounds are studied in stoichiometry, site preference, and electronic structure. The transport properties of some of the energetically favorable compounds have been evaluated. The Ba 5d states in Sb-based clathrates contribute an important component to the valence bands, and Cd and Zn in Zn/Cd−Sb-based clathrates show different site preference from Ga in Ba−Ga−Ge clathrates. Although most of the Sb-based type-I clathrate compounds are metallic in nature, some of them can undergo a metal-to-semiconductor transition via changing the guest-to-frame atom ratio or introducing Sb vacancy." @default.
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- W2012622134 date "2010-06-04" @default.
- W2012622134 modified "2023-09-27" @default.
- W2012622134 title "Structural Characteristics, Electronic Structure, and Thermoelectric Property of New Sb-Based Type-I Clathrates from Density Functional Theory Calculations" @default.
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- W2012622134 doi "https://doi.org/10.1021/cm100592x" @default.
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