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VOLUME 112 | ISSUE 5 | PAGE 313
Insight into structural, electronic, magnetic and elastic properties of full-Heusler alloys Co2YPb (Y = Ti, V, Fe and Mo): A first-principles study
Abstract
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.