Density-functional study of the crystallographic structure of chromium nitride films

Abstract

First principles calculations within the framework of the density functional theory with ultrasoft pseudopotentials and plane-wave wavefunctions basis set were performed to investigate the electronic and crystallographic structure of chromium nitride. Different types of antiferromagnetic orderings were considered in the calculations. Three crystallographic planes, namely {100}, {110} and {111}, most commonly observed during the growth process of CrN layers, were investigated assuming AFM1[110] magnetic ordering. The corresponding surface energies and magnetic structures were simulated. © 2010 IOP Publishing Ltd.