Electronic structure and magnetic state of InCNi3

Using the projector augmented wave method within the local density approximation and the generalized gradient approximation, we have studied the electronic structures and magnetic state of cubic antiperovskite InCNi3. It is found that Ni 3d states play dominant roles near the Fermi level of this compound. The analysis of bonding nature in InCNi3 implies that Ni 3d and C 2p states exhibit strong hybridization. Both the spin-polarized calculations and the fixed-spin-moment calculations indicate that cubic antiperovskite InCNi3 has a stable paramagnetic (non-magnetic) state.