Transition metal doping and co-doping effect on electronic and magnetic properties of zb-ScN

Abstract

The ab-initio study of electronic and magnetic properties and Curie temperature of transition metal (TM) doped ScN diluted magnetic semiconductor (DMS) are calculated using generalized gradient approximation (GGA) implemented in AKAI-KKR-CPA package. The total and partial density of states (DOS) of pure zinc blend ScN as well as TM doped compounds are plotted for different concentrations of dopants. Our results shows that the Sc substituted by TM materials induces a half-metallic character in the system for different concentrations except for Sc1−xNixN (x > 8%). Also, We found that the Sc1−xVxN, Sc1−xCrxN, Sc1−xMnxN compounds are stable in ferromagnetic states, while Sc1−xCoxN and Sc1−xNixN compounds prefer antiferromagnetic phase. In addition, the minority-spin bands depicted a half-metallic ferromagnetic (HMF) gap and half-metallic (HM) gap. To improve this latest result, doping ScN with double impurities (Co, Ni) is also investigated. As a result, our results show a stable antiferromagnetic state in the majority of cases. The mechanism of exchange interaction is also discussed for all doped systems and the high curie temperature are found for most concentrations. The present results suggest TM doped ScN as potential candidate for spintronic devices.