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

Mohamed Amine Réda; Redouane Rami; Lalla Btissam Drissi; Ilham Aberdane; Rachid Ahl Laamara

doi:10.1051/epjap/2023220290

2021 Impact factor 1.168

Applied Physics

Eur. Phys. J. Appl. Phys. 98, 37 (2023)
https://doi.org/10.1051/epjap/2023220290

Regular Article

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

Mohamed Amine Réda¹, Redouane Rami¹^*, Lalla Btissam Drissi¹^,2^,3, Ilham Aberdane⁴ and Rachid Ahl Laamara¹^,2

¹ LPHE-Modeling & Simulations, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco
² CPM, Centre of Physics and Mathematics, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco
³ Hassan II Academy of Sciences and Technology, Km 4, Avenue Mohammed VI, Rabat, Morocco
⁴ LMEE, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco

^* e-mail: red.one.rami@gmail.com

Received: 17 November 2022
Received in final form: 21 January 2023
Accepted: 24 April 2023
Published online: 24 May 2023

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 Sc_1−xNi_xN (x > 8%). Also, We found that the Sc_1−xV_xN, Sc_1−xCr_xN, Sc_1−xMn_xN compounds are stable in ferromagnetic states, while Sc_1−xCo_xN and Sc_1−xNi_xN 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.