Structural, electronic, and magnetic properties of palladium based full Heusler compounds: DFT study

Abstract Palladium based full Heusler compounds were investigated experimentally mostly for the enthalpies of formations and structural parameters, however no extensive first principles study appeared till date on Pd2YZ (Y = Cu, Hf, Mn, Ti, Zr; Z = Al, Ga, In, Sn) compounds. In the present work important structural parameters, band structure profiles and magnetic moments of these compounds were calculated. The calculated lattice constants are in good agreement to the available structural data. All the Palladium based compounds show metallic nature with main contribution of Pd-d and Y-d states. The spin magnetic moment of Mn is close to the Hund's rule moment for the half-filled 3d shell. Moreover, the structural stability and Curie temperature of these compounds were also predicted. Strong ferromagnetism is observed in Mn-based palladium full Heusler alloys while Cu, Hf, Ti and Zr based palladium full Heusler alloys are of mix magnetic nature.