Electronic Band Structures for Non-Magnetic and Ferromagnetic States of Transition-Metal Intercalation Compound Mn_1⁄4TaS₂

抄録

LAPW band calculations are carried out for the non-magnetic and ferromagnetic states of transition-metal intercalation compound Mn_1⁄4TaS₂. It is clarified that the Mn 3d states hybridize strongly with the Ta 5d_z² state which extends along the c-axis, but the hybridization with the S 3p states is rather small. These results suggest that the Mn–Mn interaction via Ta atoms is strong along the c-axis. The calculated total magnetic moment per Mn (MnTa₄S₈) is 4.35 μ_B, which is in agreement with the observed value 3.9∼4.2 μ_B.