Electronic structure and magnetic moment of dilute transition metal impurities in semi-metallic CaB6

Abstract Employing the all electron augmented plane wave + local orbital (APW + lo) method based on the density function theory (DFT), we have performed ab-initio calculations of electronic structure and magnetic properties of transition metal impurities doped in semi-metallic CaB 6 host. Here, we present our results on the density of states (DOS), local magnetic moment and hyperfine field of 3d (Sc–Ni), 4d (Y–Pd) and 5d (La–Pt) in CaB 6 . Our results reveal strong localization of impurity d electrons yielding high local moments for most of the transition metal atoms, including the 5d atoms Ta, Re, Os and Ir. The results presented here would be useful towards a comprehensive understanding of the origin of weak ferromagnetism observed in CaB 6 . We believe that besides B or B 6 vacancies which have been argued to be the main source of magnetism in CaB 6 , the local moments associated with different transition metal impurities can interact via conduction electron polarization and give rise to the weak ferromagnetism observed in this material.