Abstract
Effects of impurity and vacancy introductions are investigated by the first-principles structural relaxation. Studied concentration of the lattice defects is 0.6 at%. As the impurity, a Cu atom is substituted for a Zn atom in Zn6Sc. For this concentration, the plausible candidate site of Cu substitution is the glue site distributing in the interstitial region between icosahedral clusters. The most stable vacancy site is the core of the icosahedral cluster. Some of the introduced vacancies migrate several angstrom and reach the core. A special site being outside the core plays an important role for the vacancy migration. The vacancy introduced near this site migrates to the core. Significant Zn-Zn bonds are found in the charge density map. The stability of the defect-introduced structure is discussed in terms of a breaking of this bond.
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