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.

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。