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

摘要

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