First principles calculations of optical properties of Cu_3N and Cu_4N

摘要

First-principles calculations were performed to study the electronic and optical properties of Cu_3N and CU4N. The calculated density of states show that Cu_3N is a semiconductor with a 0.5ev gap while Cu_4N is metallic. The dielectric functions, absorption coefficients, refractive coefficients and extinction coefficients of Cu_3N and Cu_4N were obtained and compared with some experiment results. It shows the calculated results agree well with the experimental values.