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

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Duru I., 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
  • Title of Journal : Journal of Magnetism and Magnetic Materials
  • 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 halfmetallic

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 (Vo) 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.