Time-dependent density functional theory study on spectrum properties of Mg-doped GaN

The absorption and the emission spectra of (Ga,Mg)N were calculated by using TDDFT method with a cluster model of Ga25Mg1N26H50, performed with Gaussian 03 package. In order to evaluate boundary effects, the absorption spectra of (Ga,Mg)N was also calculated by the plane-wave formalism of DFT, as implemented in Castep package.