Electronic structure of Mn0.25TaS2

The electronic structure of Mn0.25TaS2 has been studied with ab-initio electronic structure calculations. Various magnetic configurations have been considered for the ordering of the spins on Mn. Despite the typical separation of the Mn atoms being ∼6 Å, one finds that the ferromagnetic configuration is strongly stabilized. This is traced to a pathway between Mn dz2 orbitals and Ta dz2 orbitals which results in a strong exchange coupling of the Mn spins in the c direction.