Theoretical calculations on the structures, electronic and magnetic properties of binary 3d transition metal nitrides

Abstract

The electronic structures of a number of binary 3d transition metal and iron nitrides, some of which still need to be synthesized, have been investigated by means of spin-polarized first principles band structure calculations (TB-LMTO-ASA). The chemical bonding in all compounds has been clarified in detail through the analysis of total and local densities-of-states (DOS) and crystal orbital Hamilton populations (COHP). The binary transition metal nitride set includes ScN, TiN, VN, CrN, MnN, FeN, CoN and NiN, both in the sodium chloride as well as in the zinc blende structure type. Antibonding metal-metal interactions for higher electron counts are significantly weaker in the zinc blende type, thus favoring this structural alternative for the later transition metal nitrides.