Electronic, Structural And Ground State Properties of 3d Transition Metal Mononitrides: A First Principles Study

摘要

A theoretical study on structural, electronic and magnetic properties of 3d transition metal mononitrides TMNs (TM= Fe, Co, Ni), which crystallize in NaCl(B1) structure, has been performed using DFT based VASP code at ambient as well as at high pressure. Both non-spin and spin polarized calculations have been performed to check the magnetic stability. We observe that these nitrides are stable in the B1 (ferromagnetic) structure at ambient pressure. The calculated ground state properties such as lattice constants and bulk modulus are compared with the available results.