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

Abstract

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 Na1-xNdxScGe (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 Na0.75Nd0.25ScGe, 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 Na0.25Nd0.75ScGe 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 Na0.75Nd0.25ScGe is identified as a promising material for applications spintronic.