  A theoretical study of Mo2TiAlC2 compound belonging to the MAX phases has
been performed by using the firstprinciples pseudopotential plane-wave method
within the generalized gradient approximation. We have calculated the
structural, elastic, electronic and optical properties of Mo2TiAlC2. To confirm
mechanical stability, the elastic constants Cij are calculated. Other elastic
parameters such as bulk modulus, shear modulus, compressibility, Young modulus,
anisotropic factor, Pugh ratio, Poisson ratio are also calculated. The energy
band structure and density of states are calculated and analyzed. The results
show that the electrical conductivity is metallic with a high density of states
at the Fermi level in which Mo 4d states dominate. Furthermore, the optical
properties such as dielectric function, refractive index, photoconductivity,
absorption coefficients, loss function and reflectivity are also calculated.
Its reflectance spectrum shows that it has the potential to be used as a
promising shielding material to avoid solar heating.

Materials Science