The investigation of structural, electronic and phonon properties of ScX3(X=Ir, Pd, Pt and Rh) compounds within the density functional theory

In this thesis, structural, electronic and phonon properties of the ScX3 (X= Rh, Pd, Pt ve Ir) in the L12 (Au3Cu) phase was calculated using the density functional theory (DFT) within the generalized gradient approximation (GGA). The ground state quantities such as lattice parameter, bulk modulus and first-order pressure derivative of the bulk modulus, were evaluated. The calculated structural and electronic properties were in good agreement with previous results. The calculated total and partial density of states showed that they were all metallic. Phonon-dispersion curves were obtained using the first principles linear-response approach of the density functional perturbation theory (DFPT). The low-frequency regions of ScX3 (X= Rh, Pd, Pt ve Ir) are mainly due to the vibrations of Sc atoms.