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The structural, electronic, optical and thermodynamic properties of Mo2Ga2Care investigated using density functional theory (DFT) within the generalizedgradient approximation (GGA). The optimized crystal structure is obtained andthe lattice parameters are compared with available experimental data. Theelectronic density of states (DOS) is calculated and analyzed. The metallicbehavior for the compound is confirmed and the value of DOS at Fermi level is4.2 states per unit cell per eV. Technologically important optical parameters(e.g., dielectric function, refractive index, absorption coefficient, photoconductivity, reflectivity, and loss function) have been calculated for thefirst time. The study of dielectric constant (e1) indicates the Drude-likebehavior. The absorption and conductivity spectra suggest that the compound ismetallic. The reflectance spectrum shows that this compound has the potentialto be used as a solar reflector. The thermodynamic properties such as thetemperature and pressure dependent bulk modulus, Debye temperature, specificheats, and thermal expansion coefficient of Mo2Ga2C MAX phase are derived fromthe quasi-harmonic Debye model with phononic effect also for the first time.Analysis of Tc expression using available parameter values (DOS, Debyetemperature, atomic mass etc.) suggests that the compound is less likely to besuperconductor.

Comparative study of Mo2Ga2C with superconducting MAX phase Mo2GaC: a first-principles calculations