Theoretical Characterization of Thermodynamic, Magnetic and Electronic Proprieties of Full-Heusler Co2YGa (Y = V, Cr and Mn) Alloys
The electronic structure, magnetism and thermal proprieties of the full-Heusler alloys Co2YGa (Y [Formula: see text] V, Cr and Mn) have been investigated by first-principles calculations based on density functional theory with the generalized gradient approximation (GGA). Our obtained results of lattice parameters show reasonable agreement to the previously reported experimental and other theoretical studies. The calculations show that all Co2YGa (Y [Formula: see text] V, Cr and Mn) alloys belong to half-metallic compound with a magnetic moment of 2.00, 3.00 and 4.00 [Formula: see text] at their respective equilibrium lattice constants which is in good agreement with the Slater–Pauling rule and perfect 100% spin polarization at the Fermi level. The thermal effect on the macroscopic properties of these alloys is presented such as the thermal expansion coefficient, heat capacity and Debye temperature, based on the quasi-harmonic Debye model.