We present a first-principles study of the elastic and thermodynamic properties of the Sr2 RuO4 -xFx alloy (x = 0, 2). Computations are carried out using the WIEN2K code based on a non-relativistic full–potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). The Voigt–Reuss–Hill approximation method is applied to analyze the elastic constants, Poisson ratio, bulk, shear, and Young modulus at zero pressure and temperature using ELASTIC 1.0 software. The Sr2 RuO4 and Sr2 RuO2 F2 tetragonal phases are mechanically stable because the elastic constants satisfy Born’s mechanical stability condition. In addition, we performed a quasi-harmonic Debye model calculation using the GIBBS2 package to predict the thermodynamic properties and their temperature and pressure dependencies. Thermodynamic parameters such as the Gibbs free energy, heat capacity, Grüneisen parameter, and Debye temperature are successfully obtained and discussed
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