A density functional theory study of the electronic structure and vibrational properties of some crystals

In this thesis, the structural, electronic, elastic and vibrational properties of some crystals (YZn, ScZn, YIn ve KZnF3) were investigated by using ab-initio calculations within density functional theory and pseudopotantials method. For these compounds, lattice parameters, electronic band structure and electronic density of states, elastic constants were calculated. The obtained values were compared with the available experimental and theoretical data. Phonon frequencies for these compounds were calculated by using density functional perturbation theory. For each compound, full phonon dispersion curves and phonon density of states curves were plotted. The calculated phonon frequencies were compared with the previous experimental data. It was found that the method can be used predicted the many properties of compounds accurately.