Pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations

Ab initio calculations, based on norm-conserving nonlocal pseudopotentials and density functional theory (DFT), are performed to investigate the structural, elastic, dielectric, and vibrational properties of aluminum arsenide AlAs with zinc-blende (B3) structure and nickel arsenide (B8₁) structure under hydrostatic pressure. Firstly, the path for the phase transition from B3 to B8₁ is confirmed by analyzing the energies of different structures, which is in good agreement with previous theoretical results. Secondly, we find that the elastic constants, bulk modulus, static dielectric constants, and the optical phonon frequencies are varying in a nearly linear manner under hydrostatic pressure. What is more, the softening mode of transversal acoustic mode at X point supports the phase transition in AlAs.