Structural, electronic, mechanical and magnetic properties of rare earth nitrides REN (RE= Pm, Eu and Yb)

The structural, electronic and mechanical properties of rare earth nitrides REN (RE=Pm, Eu and Yb) are investigated in NaCl and CsCl, and zinc blende structures using first principles calculations based on density functional theory. The calculated lattice parameters are in good agreement with the available results. Among the considered structures, these nitrides are most stable in NaCl structure. A pressure induced structural phase transition from NaCl to CsCl phase is observed in all these nitrides. The electronic structure reveals that these rare earth nitrides are half metallic at normal pressure. These nitrides are found to be covalent and ionic in the stable phase. The computed elastic constants indicate that these nitrides are mechanically stable and elastically anisotropic. Our results confirm that these nitrides are ferromagnetic in nature. A ferromagnetic to non-magnetic phase transition is observed at the pressures of 21.5GPa and 46.1GPa in PmN and YbN respectively. •Rare earth nitrides PmN, EuN and YbN are found to be ferromagnetic in nature.•Electronic, structural, elastic and mechanical properties of rare earth nitrides are investigated.•A pressure induced structural phase transition is predicted under high pressure.•Electronic structure reveals that these materials exhibit half-metallic behavior.•Computed elastic moduli obey the mechanical stability condition.