Open AccessMechanical Properties and Thermodynamic Parameters of Sr2 RuO4 and Sr2 RuO2 F2 Compounds under Pressure and Temperature Effects: Voigt–Reuss–Hill Approximations and Debye Model
Author(s) -
Meryem Ziati,
AUTHOR_ID,
Hamid Ez Zahraouy,
AUTHOR_ID
Publication year - 2021
Language(s) - English
DOI - 10.47363/jpsos/2021(3)157
Subject(s) - wien2k , debye model , bulk modulus , thermodynamics , heat capacity , gibbs free energy , tetragonal crystal system , materials science , density functional theory , grüneisen parameter , chemistry , physics , computational chemistry , local density approximation , crystal structure , crystallography , thermal expansion
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