The investigation of the structural, elastic, electronic, and thermodynamic properties of AB and AB2 type some compounds by AB-initio method

In this study, some structural, electronic, elastic and thermodynamic properties of ReC, ReN, RuC, RuN, ReN2 ve RuN2 compounds were calculated by using the generalized gradient (GGA) approximation with ab-initio method based on plane-wave pseudopotentials and density functional theory. For these compounds, the lattice parameters, formation enthalpies, phase transitions, band structures, partial and total density of states (DOS) curves, elastic constants were calculated. ReC, ReN, RuC, RuN ve ReN2 compounds Zener anisotropy factors, Poisson and B/G ratios, Young and Shear modulus, derivatives of the hardness and Lame parameters with respect to pressure were calculated. In addition, the pressure and temperature dependence of some thermodynamic properties were also investigated. In addition, the pressure and temperature dependence of some thermodynamic properties were also investigated. The obtained results were compared with the available experimental and theoretical data. The results showed that the used method gave the accurate results for compound properties.Key Words : Ab-initio yöntem, ReC, ReN, RuC, RuN, ReN2 ve RuN2 Yoğunluk fonksiyoneli teorisi, Termodinamik, Elastik