Effect of excess electrons on hexagonal close-packed Mg and the model clusters for bulk metallic glasses

We report the effect of excess electrons on hexagonal close-packed Mg and the model clusters explained by an inflation process using density functional theory-based calculations, in order to understand the role of conduction electron concentration in Mg-based bulk metallic glasses. We find the volume expansion and distortion to a higher c/a ratio in the negative charge state. The increase in the values corresponding to the c/a ratio is also observed in the model clusters. In the density of states at the equilibrium cell parameters expanded by charging, the pseudogap near the Fermi level by s-p mixing becomes small and a spiky structure appears.