Ab initio reconstruction of p-type icosahedral Zn-Mg-Ho quasicrystal structures

被引：7
|
作者：
Takakura, H [1 ]
Yamamoto, A
Sato, TJ
Tsai, AP
Ozawa, Y
Yasuda, N
Toriumi, K
机构：
[1] Osaka Univ, Res Ctr Mol Thermodynam, Grad Sch Sci, Toyonaka, Osaka 5600043, Japan
[2] Natl Inst Mat Sci, Adv Mat Lab, Tsukuba, Ibaraki 3050044, Japan
[3] Univ Tokyo, Neutron Sci Lab, Inst Solid State Phys, Tokai, Ibaraki 3191106, Japan
[4] Tohoku Univ, Inst Multidisciplinary Res Adv Mat, Sendai, Miyagi 9808577, Japan
[5] Univ Hyogo, Grad Sch Mat Sci, Kamigori, Hyogo 6781297, Japan
[6] JASRI, Mikazuki, Hyogo 6795198, Japan
来源：
PHILOSOPHICAL MAGAZINE | 2006年 / 86卷 / 3-5期
关键词：
D O I：
10.1080/14786430500253935
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The six-dimensional ( 6D) low density elimination method ( LDEM) has been applied to solve the p-type icosahedral Zn75Mg16Ho9 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.
引用
收藏
页码：621 / 627
页数：7
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