High-pressure elastic properties of cubic Ir 2 P from ab initio calculations

A study of the high-pressure elastic properties of new synthetic Ir 2 P in the anti-fluorite structure is conducted using ab initio calculations based on density functional theory. The elastic constants C 11 , C 12 and C 44 for the cubic Ir 2 P are obtained by the stress-strain method and the elastic stability calculations under pressure indicate that it is stable at least 100 GPa. Additionally, the electronic density of states, the aggregate elastic moduli, that is bulk modulus, shear modulus, and Young's modulus along with the Debye temperature, Poisson's ratio, and elastic anisotropy factor are all successfully obtained. Moreover, the pressure dependence of the longitudinal and shear wave velocities in three different directions [100], [110], and [111] for Ir 2 P are also predicted for the first time.