Possibility of spin-polarized electric current through Mn-, Fe-, Co-, or Ni-doped BaSi2 predicted by their calculated densities of states

Electronic energies and spin-resolved electronic densities-of-states of BaSi2 whose vacant space is occupied by magnetic elements (Mn, Fe, Co and Ni) are calculated using a first-principle pseudopotential method based on the density-functional theory with the generalized gradient approximations. Interstitial compounds of these magnetic elements and BaSi2 will be energetically possible and interstitial occupancy of BaSi2 by Fe and, especially, Co atoms will make the materials half-metallic in case the concentration of doped atoms is well controlled. - Highlights: • Magnetic elements insertion into BaSi2 was studied by first-principle calculations. • BaSi2 can accommodate Mn, Fe, Co, and Ni judging from calculated energies. • Fe- and Co-inserted BaSi2 would be a half metal if concentration is favorable. • Too much insertion is unfavorable for the half-metallicity