自旋电子学
铁磁性
凝聚态物理
材料科学
晶格常数
磁性半导体
三元运算
休斯勒化合物
带隙
兴奋剂
电子结构
从头算
电子能带结构
从头算量子化学方法
密度泛函理论
半导体
化学
物理
衍射
计算化学
光电子学
光学
有机化学
程序设计语言
计算机科学
分子
作者
Fadila Belkharroubi,Walid Belkilali,Friha Khelfaoui,Fethi Boudahri,Mehdi Zahraoui,N. Belmiloud,Kader Bentayeb,El Hadj Adel Abdellah,Radja Nour El Imene Bennoui,Raghed Belbachir,Y. Al‐Douri
标识
DOI:10.1002/crat.202300238
摘要
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 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.
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