First-principles study of the structural, electronic, and magnetic properties of InCCo3 and InNCo3

Spin-polarized calculations were performed to investigate the structural, elastic, electronic, and magnetic properties of InCCo₃ and InNCo₃. The deviation of our calculated lattice parameters and equilibrium volume from experimental results is less than 0.8% and 2.5%, respectively. The obtained values of elasticity moduli C_ij, bulk modulus B, and shear modulus G are discussed. From the calculated band structure and the total and partial densities of states, we have concluded that these compounds are electrical conductors; moreover, they are bonded by a mixture of covalent, ionic, and metallic bonds. Our calculations show that InCCo₃ has nonmagnetic properties, while InNCo₃ could have a magnetic behaviour, with an average magnetic moment about 0.54 μ_B/atom, which is mostly derived from d electrons of the cobalt atoms in the energy range from −5 eV up to the Fermi level.