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 i j , 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 μB/atom, which is mostly derived from d electrons of the cobalt atoms in the energy range from − 5  eV up to the Fermi level.