First principles study of the electronic structures and magnetic properties of transition metal-doped cubic indium nitride

First principles density functional calculations, using a full potential linearized augmented plane wave (FP-LAPW) method in local spin density approximation(LSDA), have been performed in order to investigate the structural, electronic and magnetic properties of In1-xTMxN(TM=Cr,Fe,Mn,V) in zinc-blende phase. Dependence of structural parameter values on the composition x have been analyzed in the x=0.25, x=0.50, and x=0.75, we found the existence of deviation from Vegard's law. Calculated electronic structure and the density of states of these alloys are discussed in terms of the contribution of TM 3d, N 2p, and In 3d states. The magnetic moment of In1-xTMxN has been studied by increasing the concentration of TM atom. The contribution of TM atom is the most important source of the total magnetic moment in these alloys, while it is minor in In and N. (C) 2014 Elsevier Ltd. All rights reserved.