Résumé:
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.
