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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)


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 (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.

Original languageEnglish
Article number166653
JournalJournal of Magnetism and Magnetic Materials
Publication statusPublished - 15 Jun 2020

Bibliographical note

Publisher Copyright:
© 2020 Elsevier B.V.


This work was supported by the Scientific and Technical Research Council of Turkey ( TUBITAK ) through Project No: 115F472 and the Research Fund of Bahcesehir University (BAU-BAP.2018.02.16).

FundersFunder number
Türkiye Bilimsel ve Teknolojik Araştirma Kurumu
Bahçeşehir ÜniversitesiBAU-BAP.2018.02.16


    • Ab-initio calculations
    • Density functional theory
    • Electronic property
    • First-principles
    • Generalized gradient approximation
    • Magnetic property
    • Mg/Ni doped ZnO
    • Nanostructures
    • Perdew–Burke–Ernzerhof


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