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Insight into Structural, Electronic, Magnetic and Elastic Properties of Full-Heusler Alloys Co 2 YPb (Y = Ti, V, Fe and Mo): A First-principles Study
JETP Letters ( IF 1.4 ) Pub Date : 2020-09-01 , DOI: 10.1134/s0021364020170026
A. Zitouni , G. Remil , B. Bouadjemi , W. Benstaali , T. Lantri , M. Matougui , M. Houari , Z. Aziz , S. Bentata

We have studied the structural, electronic, magnetic and elastic properties of full-Heusler alloys Co2YPb (Y = Ti, V, Fe and Mo) with the help of first principles calculation using Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method which is based on density functional theory (DFT) implemented in the wien2k code with Generalized Gradient Approximation (GGA). For exchange and correlation potential, we have applied a modified version of the potential proposed by Becke–Johnson (mBJ) to our compounds in order to improve the band-gaps and approach them for experimental results. Electronic and magnetic properties show that the full-Heusler Co2YPb (Y = Ti, V, Fe and Mo) are half-metallic ferromagnetic (HMF) compounds. Elastic properties indicate that Co2YPb is mechanically stable and each compound is ductile in nature.



中文翻译:

深入了解全霍斯勒合金Co 2 YPb(Y = Ti,V,Fe和Mo)的结构,电子,磁性和弹性性质:第一性原理研究

我们借助全势能线性增强平面波(FP-LAPW)的第一原理计算,研究了全Heusler合金Co 2 YPb(Y = Ti,V,Fe和Mo)的结构,电子,磁和弹性性能)方法,该方法基于在带有广义梯度逼近(GGA)的wien2k代码中实现的密度泛函理论(DFT)。对于交换和相关势,我们已将Becke–Johnson(mBJ)提出的势的修改版应用于我们的化合物,以改善带隙并将其用于实验结果。电子和磁性表明,全Heusler Co 2 YPb(Y = Ti,V,Fe和Mo)是半金属铁磁(HMF)化合物。弹性表明Co 2YPb机械稳定,每种化合物本质上都是延性的。

更新日期:2020-09-01
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