Calculation of Electronical and Optical Properties of PtN

摘要

The noble material platinum nitride (PtN) was studied by means of first-principle calculations. The electronic and optical properties were calculated in order to learn the peculiar characterize of this compound. The platinum nitride has the rock-salt structure which can only been synthesized in the laboratories. There must be some special hybridization between platinum and nitride that combine the two atoms together. The electronic structure and X-ray absorption spectra were performed to study this hybridization.