Research Article | Open Access
Ab-initio calculations to investigate elastic, electronic and thermodynamic properties of Strontium filled skutterudite SrOs4Sb12
Malika Amari , Faouzi Didi , Moustafa Sahnoune Chaouche
Pages: 265-274
Abstract
We present a theoretical study the structural, elastic, electronic and thermodynamic properties of Strontium filled skutterudites component SrOs4Sb12 using the full potential-linear muffin-tin orbital (FP-LMTO) calculation within local density approximation (LDA) and local spin density approximation (LSDA) are investigated. By minimizing the total energy, the lattice parameter, bulk modulus and its derivative pressure are deduced using Monahan's equation of state. The elastic constants to check the mechanical stability of this alloy
are calculated. The shear modulus G, Young modulus E, the Poisson’s ratio , the anisotropic parameter A, the ratio B/G are deduced from the elastic constants. The Debye temperature, heat capacity and free energy are elaborated
Keywords
Simulation , Skutterudites. Structural. Elastic. Thermodynamic. Electronic. DFT.