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

H. Takakura, A. Yamamoto, T. J. Sato, A. P. Tsai, Y. Ozawa, N. Yasuda, K. Toriumi

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)621-627
Number of pages7
JournalPhilosophical Magazine
Issue number3-5
Publication statusPublished - 2006 Jan 21


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