Investigation of electronic and optical characteristics of the CaNb2O6 compound at room temperature

In this thesis, the electronic and optical properties of the CaNb2O6 crystal at room temperature were investigated via the Wien2k calculation program based on the Density Functional Theory. As a result of volume optimization, PBE-GGA method, which is one of the embedded potential in Wien2k, was used as a exchange and correlation potential. Using this potential, the electron density, band structure, density of state (DOS) and optical properties of the CaNb2O6 crystal were calculated. The forbidden energy band value obtained shows that the CaNb2O6 crystal is a semiconductor material with large bandgap.