Investigation of physical properties of some RasO4 (R = Dy, Gd, Nd, Tb) crystals by density functional theory

In this thesis, physical properties of RAsO4 (R = Dy, Gd, Nd, Tb) crystals were investigated using WIEN2k computer software based on the density functional theory. The LAPW (Linearized Augmented Plane Wave) method and the PBEsol-GGA approximation were used to add the exchange and correlation energies. In this study, first of all structural optimization has been performed for the crystals. Then for each crystal the energy band structure, the electron density, the partial and total density of states for electrons, linear optical properties, and some optical functions such as extinction coefficient, absorption coefficient, reflection coefficient and refractive index were also investigated