Effect of pressure in tuning the physical properties of MAX phase Zr2AN (A = In, Ga): A DFT scheme

The coexistence of metals and ceramics properties has made the MAX phase materials different from other three-dimensional materials. This study investigates several physical properties such as the structural, mechanical, and optoelectronic features of the pressure-induced Zr2AN (A = In, Ga) MAX phase via the density functional theory (DFT) insight. The lattice parameter c is greater than a (=b) as it is layered along the z direction. The electronic ground state energy and the applied pressure are inversely related. The elastic stiffness constants of the hexagonal crystal system have a positive and linear correlation with increasing pressure. The band structure reveals that both structures are electrically conductive at 0–50 GPa pressure range. The PDOS reveals the contribution of the Zr-4d orbital at the Fermi level. The optical parameters in the visible range point to possible optoelectronics and various technological applications.