Vol. 1, Issue 1, Part A (2019)

In this research work, we have studied the structural, mechanical, electronic, optical and thermodynamic properties of antiperovskite compounds M₃InC (where M=Y and La) by using the first-principles calculations method depend on density functional theory (DFT). The optimized lattice parameters are in good accord with the experimental data. The observed elastic constants are positive and prove the mechanical stability for all these phases. Cauchy pressure, Pugh’s ratio and Poisson’s ratio show the brittleness characteristics for these compounds. The expectation of dislocation movement for both these phases is confirmed from the Peierls stress. The Zener anisotropy factor indicates the anisotropic behavior of M₃InC (where M=Y and La). Bulk modulus and hardness values indicate the softness behavior of Y₃InC and La₃InC. The analysis of the band structure diagrams as well as density of states (total density of states and partial density of states) evidence the metallic behavior for all the compounds. The large reflectivity in the high energy region (8-9 eV) of Y₃InC and La₃InC indicates that these are good promising coating material in the UV energy region. The absorption and conductivity spectra indicate good absorbtivity and conductance in the visible and UV regions. We have also investigated the Debye temperature, minimum thermal conductivity and melting temperature from elastic constants for these compounds.