Ferromagnetism in V and Cr doped ScN diluted magnetic semiconductor in B3 phase: A DFT study

Abstract

As researchers at present are showing a great interest in nitrides as materials for spintronics applications, we have analyzed the effects of doping with magnetic transition-metal elements (TM = V, Cr) on the electronic and magnetic properties of semiconducting scandium nitride. We have determined the structural, electronic and magnetic properties of pure ScN and transition metal doped Sc1-xZxN (Z = V, Cr) in zinc blende (ZB) phase at x = 0.25 in this paper. The Siesta Initiative electronic properties of thousand atoms (SIESTA) code within the density functional theory (DFT) and generalized gradient approximation (GGA)+U, due to Perdew-Burke-Ernzerhof (PBE) has been used to estimate the exchange-correlation functional. Our band structure results for ScN shows the semiconductor nature with indirect band gap whereas Sc1-xVxN and Sc1-xCrxN show the half metallic behavior. The lattice parameters and volume are modified by doping of transition metal atoms. The obtained results are in excellent agreement with earlier reported data.