Electronic Structures and Magnetic Properties of CoN, NiN and CuN

Electronic structures and magnetic properties of CoN, NiN and CuN in zinc-blende, rocksalt, nickel arsenide, wurtzite and caesium chloride structures have been calculated by employing a first-principle full-potential linearized muffin-tin orbital method with the generalized gradient approximation. The results reveal that the zinc-blende structure is the ground state for the three mononitrides. The Stoner criterion indicates that the rocksalt and caesium chloride structures of CoN may have magnetic ordering, but the magnetic ordered phases are not stable. Compared with the result calculated with the local density approximation, the equilibrium lattice constant of CoN with the generalized gradient approximation is in better agreement with the experimental results.