Structural, electronic, mechanical, thermal, and optical properties of UIr3 under pressure: A comprehensive DFT study

First-principles density functional theory calculations were performed to assess the pressure effect on structural, electronic, mechanical, thermal, and optical properties of cubic intermetallic UIr3. The calculated lattice parameter deviates from the experimental value by 0.40%, indicating the reliability of the present study. The obtained lattice constant decreases at a constant rate with pressure over the entire pressure range. The band structure and Fermi surface disclose the metallic nature of UIr3. The external pressure suppresses the overlapping between the valence and conduction bands and reduces the total density of state at the Fermi level. The pseudogap moves to the left from the Fermi level with increasing pressure, which indicates a decrease in the structural stability of UIr3. Peaks in the valence…