The theoritcal investigation on structural, electronic, mechanical and vibrational properties of CeX2In4 (X= Pd, Pt) compounds

In this thesis study, the ab initio methods performed to search some of the physical properties (structure, band structure, mechanical and vibrational properties) of CePd2In4 and CePt2In4 compounds in orthorhombic NdRh2Sn4-type structure. Density functional theory and the Generalized gradient approximation were used for predictions. The electron spin effects were also taken into consideration in the calculations. The calculated structure parameters were in good agreement with the available experimental data. The electronic calculations show that the compounds have a magnetic moment and conductor nature. The orientational dependence of polycrystalline properties were also investigated where the both compounds provides the mechanical stability criteria. Also, the phonon dispersion, the phonon density of states and the thermodynamic properties were examined in detail. Keywords : CePd2In4, CePt2In4, ab-initio, electronic properties, phonons