Electronic Properties and Magnetic Stability in Binary Iron Pnictide

In this work, we presented a first-principle study of the structural, electronic and magnetic properties of iron selenide in its pure state. The calculations were performed by the Pseudo-Potential method which is based on the density functional formalism (DFT), using the local spin density approximation (LSDA). The lattice parameters and total energy of FeSe were calculated for three different cases of magnetism in order to examine magnetic stability and electronic properties. We discussed the most stable state as well as the one closest to the creation of the phenomenon of superconductivity in this binary iron pnictide.