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.
•In the present work, the structural, electronic and magnetic properties of pure ScN, Sc0.75Cr0.25N and Sc0.75V0.25N in Zinc blende phase have been investigated by first principle DFT calculations using GGA + U parameterized by PBE as exchange correlation as implemented in SIESTA code.•We have found that lattice constant and band gap of binary compound are good in agreement with other theoretical and experimental calculations.•From the study of spin polarized electronic band structures and densities of states predict the indirect band gap in these ternary compounds.•Sc0.75Cr0.25N and Sc0.75V0.25N materials are half metallic ferromagnet in nature.•The study of magnetic properties shows that on doping of Cr/V with partially filled 3d states induces small local magnetic moments on non-magnetic Sc and N atoms due to strong hybridization of Cr-3d/V-3d states with N-p states.•The spin polarization for Sc0.75Cr0.25N and Sc0.75V0.25N 100% and 99.9% respectively.•After the doping, the ionic character of Sc–N bond is reduced.•Cr and V doping in ScN are the promising applicants for DMSs. The calculated theoretical results of Sc0.75Cr0.25N and Sc0.75V0.25N will be helpful for further research work in this field. These materials are found to be good for spintronic devices.