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In the present work we report on the synthesis of type‐I clathrates Sr8Ga16SnxGe30 − x (0 ≤ x ≤ 12). To find out how the substitution of Sn for Ge affects structural stability and electronic structure, the structural and electronic properties for Sr8Ga16SnxGe30 − x (0 ≤ x ≤ 30) have been investigated by a first‐principles method based on the density‐functional theory (DFT). We found that the lattice...
The effects of Cu–doping concentration on the structural and electronic properties of Ba8CuxGa16−xSn30 (0 ≤ x ≤ 3) type-I clathrate compounds have been investigated by first-principle calculations. Starting with the stable structures of the type-I clathrate semiconductors Ba8Ga16Sn30 containing no Ga–Ga bonds, we have constructed unit cells of Ba8CuxGa16−xSn30. The dependence of the structural...
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