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First principles studies were performed in order to find out the possibilityof inducing half-metallicity in Heusler Compound CoFeMnSb, by means of alloyingit with 3d-transition metal elements. Proper alloying element is selectedthrough the calculations of formation energies. These calculations were testedwith different concentrations of alloying elements at different atomic sites.Among the selected transition metal elements Sc and Ti are proposed to beexcellent alloying elements particularly at Mn site. By using these alloyingelements complete half metallic behaviour is obtained in CoFeMn0.25Sc0.75Sb,CoFeMn0.75Ti0.25Sb, CoFeMn0.625Ti0.375Sb, CoFeMn0.50Ti0.50Sb,CoFeMn0.25Ti0.75Sb and CoFeTiSb alloys. Shifting of Co-Fe d-states towardslower energy region leads to zero density of states at Fermi level for the spinminority channel. Alloying effects on the electronic structure andmagnetization are discussed in details. Thermodynamical stability of these newalloys are major part of this study. The Curie temperatures ofCoFeMn0.25Sc0.75Sb and CoFeMn0.75Ti0.25Sb were found to be 324.5 K and 682 K;respectively, showing good candidature for spintronics applications. Forunderstanding the bonding nature of constituent atom of CoFeMnSb, crystalorbital Hamiltonian populations have been analysed.

Inducing half metallicity with alloying in Heusler Compound CoFeMnSb