First Principles Study of the Elastic, Electronic and Optical Properties of CdO under Pressure

The structural, elastic, electronic and optical properties of CdO under high pressure were studied by plane wave pseudo-potential method which based on the density functional theory. The generalized gradient approximation and local density approximation were used to describe the exchange-correlation potential. Comparing the lattice constants and bulk modules between experimental and computational, we can find the calculated results by local density approximation are well agreement with the experimental values. Under high pressure, the conduction bands of two structures have a shift tendency to higher energy, and the valence bands have a shift tendency to lower energy. We analyze the optical properties about the two structures associate with the partial density of states and the shifting of energy levels under high pressure.