Étude Ab-initio des propriétés physiques et calcul phonons des alliages Heusler

Abstract

In this work, we presented a theoretical study of the structural, electronic, magnetic, and dynamic properties of the Heusler alloy Cu2MnP. The main objective of this study is to investigate several physical parameters such as the equilibrium lattice parameter, bulk modulus, density of states, electronic band structure, magnetic moment, and dynamic properties through phonon analysis. Calculations were performed using the FP-LAPW method, as implemented in the WIEN2k code, within the general framework of density functional theory (DFT), employing the generalized gradient approximation (GGA). The phonon dispersion curves were analyzed to assess the dynamic stability of the crystal structure and to evaluate vibrational interactions. The results indicate that Cu2MnP exhibits a ferromagnetic metallic character but shows dynamic instability, suggesting that the considered structure may be metastable or subject to a structural phase transition at low temperatures.