A first-principles study of Mg/Ni induced magnetic properties of Zn0.95-xMgxNi0.05O

Duru I. P. , Özuğurlu E., Arda L.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, vol.504, 2020 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 504
  • Publication Date: 2020
  • Doi Number: 10.1016/j.jmmm.2020.166653
  • Keywords: Mg/Ni doped ZnO, First-principles, Nanostructures, Ab-initio calculations, Electronic property, Magnetic property, Density functional theory, Perdew-Burke-Ernzerhof, Generalized gradient approximation, NI-DOPED ZNO, ROOM-TEMPERATURE FERROMAGNETISM, HYDROTHERMAL SYNTHESIS, FILMS, OXIDE


Magnetic properties of Mg/Ni doped ZnO were investigated by the first-principles study. The generalized gradient approximation (GGA) in Perdew-Burke-Ernzerhov of the scheme as a form of density functional theory (DFT) utilizing the plane-wave pseudo-potential method was used. Calculations were performed for a constant Ni doping ratio as 5% and different concentrations of Mg varying from 1% to 5%. It was shown that Mg concentrations helped to tune band gap and mediate the ferromagnetic property. 1% Mg-doped structure had a half-metallic ferromagnetic (HMF) state. Meanwhile, metallic behavior (MB) was observed for higher concentrations of Mg ( > 1%) impurities. It was revealed that Mg-doped ZnNiO possesses ferromagnetic behavior solely for 1% Mg while other doping ratios were showing distinctive phases including antiferromagnetism (AFM). Besides, there is no evidence of a clear connection between the doping concentration of the Mg and the magnetic phase. Ni distant/near oxygen vacancies (V-0) enhanced the FM state; however, distant vacancies led to HMF state for all Mg concentrations. Zn-d, O-p, and Ni-d (dominates) control the spin-up/down channels by hybridization.