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 blonde 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 21.5 GPa and 46.1 GPa in PmN and YbN respectively. (C) 2015 Elsevier B.V. All rights reserved