Electronic structure, magnetism and elastic properties of Inverse Perovskite Carbide: A first principles study

摘要

Antiperovskite materials display many fascinating properties like that of perovskites. We summed up the electronic, magnetic and mechanical properties of Ni3LiC compound in this work, via density functional theory calculations. The structural optimization via the Birch-Murnaghan approach supply the lattice parameters and ground state energy within the Fm-3m space group. Spin resolved band occupation and density of states define its metallic nature with a total ferromagnetic moment of 0.76 mu B. The effect of uniform strain is analysed, which shows the increase in magnetic moment with the expansion of the lattice and vice versa. The speculated elastic constants and their different combinations conclude the mechanical strength and stability of this material. The large bulk modulus and B/G ratio claims its ductile and incompressible nature and the Zener's parameter reflects the exhibition of anisotropic properties.