Theoretical Study of Electronic and Magnetic Properties of 3d -TM (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) Doped InP

Author(s) : Maria Azhar and Irfan Elahi

Abstract:

Using ab-initio calculations, electronic and magnetic properties of transition metals (TM) (TM = Sc, Ti, V, Cr, Fe, Ni, and Cu) doped InP have been explored. It is found that, undoped InP exhibits non-magnetic, insulating behavior having an energy gap of 1.40 eV. Furthermore, two types of materials have been predicted in the case of doped systems: (I) magnetic metallic and (ii) non-magnetic metallic. The Ti, V, Cr, Mn, Fe, and Co-doped InP materials exhibit magnetic metallic nature, while Sc, Ni, and Cu doped systems show non-magnetic metallic behavior. The 3D charge density plots in each case show that more charge accumulates around dopant atoms, which means that large TM-atoms contribute more at the Fermi level.