Theoretical Study of the Electronic and Thermodynamic Properties of Co2CrZ (Z=Ga,Al)

Abstract

The present work includes a first principle study of the electronic structure, elastic, magnetic and thermal properties of Co-based ternary full-Heusler alloys Co 2 C r X (x=Al,Ga). The lattice constant, bulk modulus, magnetic moment and density of states are studied using the full-potential linearized augmented plane wave method with the Generalized Gradient Approximation (GGA) as functional of exchange and correlation. This shows that the magnetic properties of the compound are dependent on electron concentration of main group element and all concentrations are magnetic in their equilibrium L2 1 structure. The calculations show that the alloys with all concentration are true half-metallic materials and exhibit 100% spin polarization at the Fermi level where it can be shifted within the energy-gap. In addition, the quasi-harmonic Debye model is applied to determine the thermal properties of the alloy.