Half-metallicity in EuN: A First-Principles Calculation

Abstract

We report on the electronic and magnetic properties of the rock salt (RS) and cesium chloride (CsCl) phases of EuN. Our calculation was performed within the framework of the density functional theory (DFT), as implemented in the Wien2k package. We have used the generalized gradient approximation (GGA) for the exchange correlation potential and, in certain, cases the Local Spin Density (LSDA) approximation, with the Hubbard interaction taken into account.  Our calculation demonstrates the presence of an energy gap in both of the RS and CsCl structures when only spin-polarized calculation is used. However, taking the Hubbard potential into consideration, via the LSDA+U scheme, led to the disappearance of the energy gap, and hence to the absence of the half-metallic behavior in this system.

Keywords: rare-earth nitrides; magnetic moment; DFT; DOS; half metallicity; spin density.