Effect of 5d state-based full-Heusler alloys on the structural, electronic and magnetic properties of new half metallic ferromagnetism

Nour-eddine, Benaissa; Belkharroubi, Fadila; Ibrahim, Azmi; Blaha, L.F.; Abdelghani, Benaissa; Drici, Lamia; Bourdim, Mokhtar; Tebboune, A.; Belkaid, M.N.; Ameri, Mohammed; Fassi, Benattou; Driz, S.; Al‐Douri, Y.; El‐Rehim, A. F. Abd; Bouhemadou, A.

doi:10.1016/j.mtcomm.2022.104277

Cited by 6 publications

(1 citation statement)

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“…[40][41][42][43][44][45][46][47] These calculations are conducted using WIEN2k. [48,49] In this method, the space is partitioned into non-overlapping the muffin-tin spheres (MTS) cantered on atomic sites and interstitial regions (IR). The basic functions are represented by Fourier series in the interstitial regions IRs, while inside (MT) spheres, they are expressed as a linear combination of radial functions multiplied by spherical harmonics.…”

Section: Computationalmentioning

confidence: 99%

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

Belkharroubi,

Belkilali,

Khelfaoui

et al. 2023

Cryst. Res. Technol.

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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.

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