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