This thesis explores the structural, electronic and optical properties of the double perovskites compound Ca2GaAsO6 using first-principles calculations. By employing density functional theory (DFT) within the framework of the generalized gradient approximation (GGA) and modified Becke Johnson (mBJ), electronic band structure of Ca2GaAsO6 are investigated. Here, the crystal structure of Ca2GaAsO6 is examined, with emphasis on the arrangement and coordination of the constituent atoms. The electronic properties of Ca2GaAsO6 are studied to gain insights into its potential for electronic applications. The density of states (DOS) is calculated, providing information on the energy bandgap. The dielectric function, optical absorption coefficient, optical reflectivity, optical conductivity and refractive index are calculated, allowing for the evaluation of the compound’s response to light across a wide range of energies. The results obtained from these first-principles calculations provide valuable insights into the structural stability, electronic band structure and optical properties of Ca2GaAsO6 . The findings contribute to the fundamental understanding of double perovskites materials and provide a basis for potential applications in optoelectronics, photonics and energy related technologies.

[Click here to download the thesis]