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

页码：621 / 627

页数：7

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