Electronic, Structural and Magnetic Properties of Transition-Metal Mononitrides

The electronic, structural and magnetic properties of all transition-metal mononitrides are investigated by FLAPW band calculations. The equilibrium lattice constants estimated for NaCl-type ScN, TiX and VN and for ZnS-type FeN and CoN are in good agreement with the experimental data. The bulk modulus of MN tends to be larger than that of the single fee crystal phase of the corresponding transition metal. For all MNs the total energy of the NaCl-type structure is lower than that of the ZnS-type structure: for ScN∼CrN the energy difference is about 100 mRyd, and for MnN∼CuN it is small (<30 mRyd). For MnN, FeN and CoN it is suggested that if their purely bulk samples of NaCl-type are synthesized, the ferromagnetic states may be realized.