Structural, elastic, electronic, and magnetic properties of Nd-Doped NaScGe half-Heusler compound by Ab-Initio method
Document Type
Article
Publication Date
1-1-2024
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. It is to investigate the NaScGe compound will undergo doping with an element (4f) by substituting Na (2s) with a srare element Nd (4f) and some properties of the quaternary compounds Na1-xNdxScGe (with x = 0.25, 0.75). All the calculations have performed including interpolated lattice constant between the two end members, NaScGe and NdScGe compounds.image
Keywords
half heusler, magnetic properties, Nd-doping
Divisions
nanocat
Publication Title
Crystal Research and Technology
Volume
59
Issue
1
Publisher
Wiley-V C H Verlag GMBH
Publisher Location
POSTFACH 101161, 69451 WEINHEIM, GERMANY