Electronic properties of CdSe and Cd1_xFexSe wurtzite compounds: theoretical ab-initio investigation

The electronic properties of CdSe and Cd1?xFexSe (represented by CdFeSe2, Cd3FeSe4 and Cd7FeSe8) wurtzite crystals have been determined by a self-consistent local-density-approximation based method. Namely, the theoretical results were obtained by using the linearized augmented plane wave (LAPW) method, with the local density approximation for the exchange and correlation potentials. The densities of states, magnetic moments and the theoretical X-ray absorption spectra have been found. The obtained results form the basis for subsequent analysis of the XANES results.