Ab initio calculations on ternary Intermetallic Sm2Ru3X5 (X=Ge, Sn, Pb) compounds

In this thesis study, the structural, electronic, elastic and vibrational properties of Sm2Ru3X5 (Ge, Sn, Pb) compounds were analyzed theoretically with the help of the VASP package program developed within quantum mechanics. Our calculations are based on Generalized Gradient Approach (GGA) based on Density Functional Theory (DFT). Perdew-Burke-Enzerhof (PBE) parameterization was used to parameterize electron-electron interactions. In order to study the electronic behavior of the crystals, the bant structures were obtained and second order elastic constants (Cij) were calculated by using this stress-strain method. Some mechanical modulus of titled compounds such as (Bulk modulus, Shear modulus, Young modulus, Poisson's ratio, Vicker's Hardness, Debye temperature and ambient sound velocities) and their directional dependence were calculated and interpreted. Also, the phonon dispersion curves were obtained and analyzed. Our findings were compared with existing experimental and theoretical data.