First-Principles Study on Electronic Structure and Half-Metallic Properties of CoNCN and NiNCN

Abstract

We studied the electronic structure of the two new transition-metal carbodiimides CoNCN and NiNCN using first-principles method, which is based on density-functional theory (DFT). The density of states (DOS), the total energy of the cell and the spin magnetic moment of CoNCN and NiNCN were calculated. The calculations reveal that the compound CoNCN and NiNCN have half-metallic properties in ferromagnetic ground state, and the spin magnetic moment per molecule is about 7.000 μB and 6.000 μB for CoNCN and NiNCN, respectively.