Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

A comprehensive investigation is conducted on the electronic structure and magnetic properties of half‐Heusler NaScGe, which is doped with a rare earth element Nd with different concentrations. The Heusler Na 1‐x Nd x ScGe (where x = 0, 0.25, 0.75, and 1) compounds are thoroughly investigated. The examination encompassed structural, elastic, magnetic, and electronic characteristics using the full potential linearized augmented plane wave (FP‐LAPW) method. Generalized gradient approximation (GGA) is used to calculate the structural parameters and electronic characteristics. The equilibrium lattice constant and band gap of half‐Heusler NaScGe are found to be in good accord with other data. The density of states (DOS) investigation has revealed a semiconductor behavior of half‐Heusler NaScGe and half‐metallic ferromagnetic properties of quaternary‐Heusler Na 0.75 Nd 0.25 ScGe, characterized by a moderate band gap in minority spin channel. In addition, the DOS analysis has shown that both ternary half‐Heusler NdScGe and QH Na 0.25 Nd 0.75 ScGe compounds have exhibited metallic ferromagnetic activity. The work has introduced a novel approach for producing half metals from the semiconductor half‐Heusler NaScGe. Quaternary‐Heusler Na 0.75 Nd 0.25 ScGe is identified as a promising material for applications spintronic.