Pressure induced magnetic phase transition in RhFe3N and IrFe3N: An ab-initio study

The structural, electronic, elastic and magnetic properties of RhFe3N and IrFe3N are investigated using ab-initio calculations based on density functional theory as implemented in VASP code within the gradient generalized approximation. The non-spin polarized and spin polarized calculations are performed for these nitrides at normal and high pressures. It is found that these ternary nitrides are stable in ferromagnetic state at normal pressure. The lattice constant and bulk modulus values are calculated. The electronic structure reveals that these nitrides are metallic at normal pressure. The calculated elastic constants indicate that they are mechanically stable at ambient pressure. Ferromagnetic to nonmagnetic phase transition is observed in RhFe3N and IrFe3N at high pressure. Ferromagnetism is quenched in these nitrides at high pressure.