Theoretical Calculation of the Structural, Electronic, and Magnetic Properties of a New Rare-Earth Based Full Heusler Alloys Pr2CoZ (Z = Al, Ga, In)

The full potential linearized augmented plane wave (FP-LAPW) method, employing density functional theory (DFT) within the generalized gradient approximation (GGA), is utilized to investigate the structural, electronic and magnetic characteristics of the rare earth element based Pr₂CoX (X = Al, Ga, In) full Heusler compounds. The results indicate that, at the equilibrium volume, the Hg₂CuTi-type structure is energetically more stable than the Cu₂MnAl-type structure for Pr₂CoX (X = Al, Ga, In). The electronic band structure of Pr₂CoX (X = Al, Ga, In) reveals an indirect band gap with the minority spin, suggesting half-metallic behavior. The calculations of magnetic properties affirm the half-metallic nature of these compounds, with total magnetic moment of 3.99 μB.