The Effect of Al₂O₃ Oxygen Sub-Lattice on Femon₂ Phase Stability

Abstract All Magnetic phase transition in Iron Molybdate Nitride (FeMoN2) has been studied within the framework of density-functional theory, using generalized gradient approximation (GGA) as exchange correlation functionals. In this study, we suppose that, under the application of pressure, a uni-axial out-of plane structure optimization were done, where the in plane lattice parameters are fixed, within the pressure range of -50Kbar to 600Kbar. We found that the compound save the same structure (P6 3 /mmc) with a volume collapses. The volume and magnetic moment of FeMoN2 in its spin polarized case as well as none spin polarized case, have also been computed as ground state properties. The Magnetic moment of the FeMoN2 undergoes an anomalous variation accompanied by volume collapse. This volume collapse is attributed to a large variation in the out-of-plane lattice parameter.