TY - JOUR
T1 - Ab initio reconstruction of p-type icosahedral Zn-Mg-Ho quasicrystal structures
AU - Takakura, H.
AU - Yamamoto, A.
AU - Sato, T. J.
AU - Tsai, A. P.
AU - Ozawa, Y.
AU - Yasuda, N.
AU - Toriumi, K.
N1 - Funding Information:
This work is supported in part by ‘‘Solution-Oriented Research for Science and Technology,’’ Japan Science and Technology Corporation.
PY - 2006/1/21
Y1 - 2006/1/21
N2 - The six-dimensional (6D) low density elimination method (LDEM) has been applied to solve the p-type icosahedral Zn 75 Mg 16 Ho 9 quasicrystal. The reconstructed electron density distribution by the LDEM exhibits three large occupation domains (ODs) centred at (0,0,0,0,0,0), (1/2,1/2,1/2,1/2,1/2,1/2,) and (1/2,0,0,0,0,0) in the 6D primitive unit cell, and the OD at (1/2,1/2,1/2,1/2,1/2,1/2,) contains Ho atoms, which mainly distribute around the threefold directions. A geometrical analysis confirms that a rhombic triacontahedron cluster which includes a Bergman-type cluster is a basic building unit of the structure.
AB - The six-dimensional (6D) low density elimination method (LDEM) has been applied to solve the p-type icosahedral Zn 75 Mg 16 Ho 9 quasicrystal. The reconstructed electron density distribution by the LDEM exhibits three large occupation domains (ODs) centred at (0,0,0,0,0,0), (1/2,1/2,1/2,1/2,1/2,1/2,) and (1/2,0,0,0,0,0) in the 6D primitive unit cell, and the OD at (1/2,1/2,1/2,1/2,1/2,1/2,) contains Ho atoms, which mainly distribute around the threefold directions. A geometrical analysis confirms that a rhombic triacontahedron cluster which includes a Bergman-type cluster is a basic building unit of the structure.
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U2 - 10.1080/14786430500253935
DO - 10.1080/14786430500253935
M3 - Article
AN - SCOPUS:31444444711
SN - 1478-6435
VL - 86
SP - 621
EP - 627
JO - Philosophical Magazine
JF - Philosophical Magazine
IS - 3-5
ER -