First principles calculations of the structural and electronic properties of the type-I semiconductor clathrate alloysBa8Ga16SixG

Single-Crystal Investigations on Quaternary Clathrates Ba8Cu5Si x Ge41−x (x = 6, 18, 41)

“…A number of investigations have been performed to elucidate the fundamental mechanism of the low thermal conductivity in clathrates by either varying the guest atoms [7][8][9][10][11][12] or changing the environment of the guest atoms by substitution of host atoms. 9,11,[13][14][15][16][17][18][19][20][21][22][23][24] Herein, we report our investigations on the type I clathrates Ba 8 Cu 5 Si x Ge 41Àx (x = 6, 18, 41) with the aim of clarifying the structural details and their variation with x, by single-crystal x-ray diffraction.…”

Structural and Electronic Properties of Type I Clathrates M8Ga16Ge30 (M = Ba, Sr, Yb) from First-Principles Calculations

“…The 13 The different behaviors of the band gaps between the Ba-and Sr-filled clathrates may be due to the different atomic masses of Ba and Sr: the lighter Sr can move further away from the cage center, leading to a more anisotropic guest-framework interaction than in the heavier Ba-doped clathrate. 8,21 To clarify this issue, we calculated the interatomic distances between the guest atoms (Sr and Ba) and the framework atoms in the tetrakaidecahedron cage of the clathrate, showing that larger distances can be found in the Sr clathrate than the Ba clathrate.…”

Crystal structure and physical properties of quaternary clathrates Ba8ZnxGe46−x−ySiy, Ba8(Zn,Cu)xGe46−x and Ba8(Zn,Pd)xGe46−x

“…Structural and transport properties of Ba 8 Ga 16 Si x Ge 30À x were investigated in Ref. [10], whereas Nenghabi and Myles [11] have recently studied the structural and electronic properties of Ba 8 Ga 16 Si x Ge 30À x and Sr 8 Ga 16 Si 30À x Ge x for x¼0, 5, 15.…”