Investigation of half metallicity in Fe doped CdSe and Co doped CdSe materials

The objective of the present work is to evaluate half metallicity and spin dependent transport properties of iron doped CdSe and cobalt doped CdSe compounds. The spin-polarized band structures (semiconductor in one spin state and conductor in the other spin state) predict that Cd0.875Fe0.125Se and Cd0.875Co0.125Se are half metals. The calculated crystal filed splitting energy show larger energy gap between eg and t2g for Fe than Co doped CdSe compound. Furthermore, magnetization, exchange coupling and band-gap increase with decrease in the lattice constant. Overall, Cd0.875Fe0.125Se and Cd0.875Co0.125Se in the zinc-blend phase show half-metallic ferromagnetic nature and are expected to be potential materials for spintronic devices.

► Half metallicity is one of the challenging and most demanding topic in the new generation of materials science. ► Search is on peak both, theoretically and experimentally to find semiconducting compounds with ferromagnetic nature and spin polarization at the Fermi level. ► In the present theoretical investigation, half metallicity in Fe doped CdSe and Co doped CdSe compounds is investigated. ► Results presented in this article predict that, these compounds are half metals.