Structural and optical properties of CaO

CaO is a wide band gap material yet unexplored for optoelectronics, but which was recently proposed as a candidate for spintronics applications. In the present work we report the results of an ab initio electronic band structure calculation of cubic CaO using both the local-density and the generalized gradient approximations. We performed the structural CaO crystal optimization, and calculated its optical properties, which are compared with the available experimental data and with other theoretical results for the cubic CaO structure.