Structural, Magnetic and Electronic Properties of ErN in Three Structural Phases: First Principal Calculations

Structural, magnetic and electronic properties of the Erbium nitride (ErN) compound were studied by first-principles FP-LAPW calculations within SIC-PBE-sol+ U (the generalized gradient approximation GGA of PBE developed for solids with the self-interaction corrected (SIC) and addition of Hubbard U corrections). Three possible potential structures were considered: known phases, NaCl and CsCl, and an unknown phase, ZnS. Our results show that ErN is a ferromagnet (FM) in all studied phases. Our calculations of electronic properties showed for both NaCl and CsCl phases a metal behavior for spin up and spin down, and for ZnS phase, a semiconductor (metal) behavior for spin up (spin down) (2.1eV) respectively. To our knowledge, there is no data for comparison in ZnS structure; therefore we consider our results as predictions.