A systematic, first-principles study of the structural preference and magnetic properties of mononitrides of the d-block metals

Abstract

First principles calculations are used to investigate the structural properties of mononitrides of the 3d, 4d and 5d transition metals (Groups III-XI), in the rocksalt (NaCl) and zincblende (ZnS) crystal structures. Trends in lattice constants and stability are established. Magnetic properties of 3d transition metal mononitrides are investigated, both at equilibrium and under conditions of compression and strain. The present study represents a consistent reference set of the properties of transition metal mononitrides, calculated within the same theoretical framework. Such a consistent data set is of great use in comparing and contrasting properties of the various transition metal nitrides. © 2014 Elsevier B.V. All rights reserved.