Etude des propriétés physiques des métaux pour le stockage d’hydrogène

Abstract

In this work, we carried out a theoretical study by using the method of plane waves augmented and linearized (FP-LAPW) based on the (DFT) implemented in the code EXCITING for the determination of the structural and electronic properties of intermetallic compounds of type AB2 or phase of lava MgCu2 and MgZn2. The exchange-correlation energy is described in the generalized approximation developed by Perdew-Burke-Ernzerhof (GGA-PBE). Theoretical and experimental calculations are in good agreement with the results of our structural study at static equilibrium for both compounds. For the electronic properties of the compounds, we calculated first the band structure which proves that the compounds are metallic and then the partial and total density of states (DOS) illustrated by the peaks in the valence band generally constructed by the « s » and « P » states of Mg, hybridized with the « s, d » states of Cu in MgCu2 and « d » state of Zn in MgZn2 alloy. These peaks also show that the compounds are non-magnetic. The heat of formation shows that the elements studied are stable.