1 Ocak 2020 Dergi makalesi Açık Erişim

Duru, I. P.; Ozugurlu, E.; Arda, L.

Citation Style Language JSON

{
  "DOI": "10.1016/j.jmmm.2020.166653", 
  "abstract": "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.", 
  "author": [
    {
      "family": "Duru", 
      "given": " I. P."
    }, 
    {
      "family": "Ozugurlu", 
      "given": " E."
    }, 
    {
      "family": "Arda", 
      "given": " L."
    }
  ], 
  "container_title": "JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS", 
  "id": "10213", 
  "issued": {
    "date-parts": [
      [
        2020, 
        1, 
        1
      ]
    ]
  }, 
  "title": "A first-principles study of Mg/Ni induced magnetic properties of Zn0.95-xMgxNi0.05O", 
  "type": "article-journal", 
  "volume": "504"
}