Electronic structural and magnetic properties of Mn5Ge3 clusters.

Theoretical understanding of the stability, ferromagnetism, and spin polarization of Mn5Ge3 clusters has been performed by using the density functional theory with generalized gradient approximation for exchange and correlation. The magnetic moments and magnetic anisotropy energy (MAE) have been calculated for both bulk and clusters, and the enhanced magnetic moment as well as the enlarged MAE have been identified in clusters. The most attractive achievement is that Mn5Ge3 clusters show a fine half-metallic character with large energy scales. The present results may have important implications for potential applications of small Mn5Ge3 clusters as both emerging spintronics and next-generation data-storage technologies.