Pressure-dependent structure, mechanical and thermodynamic properties of tetragonal AsTiZr arsenide: A density functional theory study

Recent discoveries of the novel properties of arsenides prompt us to theoretically predict the tetragonal AsTiZr ternary compound under pressure, in order to exploit new functional materials. The structure, elastic and thermodynamic properties of AsTiZr have been investigated under various pressures, based on density functional theory (DFT). For the sake of consistency, the approach of the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) was used. The calculated structural data at zero pressure are in good agreement with previous report. The dependence of relative changes of lattice parameters (a0 and c0) and volume V0, elastic constants, bulk, shear and Youngʹs modulus, and Debye temperature on pressure has been investigated. The thermodynamic properties like heat capacity C, enthalpy E, free energy F and entropy S with pressure are successfully obtained and discussed.