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

Abstract

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), (, , , , , ), and (, 0, 0, 0, 0, 0) in the 6D primitive unit cell, and the OD at (, , , , , ) 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.

Acknowledgement

This work is supported in part by “Solution-Oriented Research for Science and Technology,” Japan Science and Technology Corporation.