1 Ocak 2020 Dergi makalesi Açık Erişim

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

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  <dc:creator>Duru, I. P.</dc:creator>
  <dc:creator>Ozugurlu, E.</dc:creator>
  <dc:creator>Arda, L.</dc:creator>
  <dc:date>2020-01-01</dc:date>
  <dc:description>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 ( &gt; 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.</dc:description>
  <dc:identifier>https://aperta.ulakbim.gov.trrecord/10213</dc:identifier>
  <dc:identifier>oai:zenodo.org:10213</dc:identifier>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>http://www.opendefinition.org/licenses/cc-by</dc:rights>
  <dc:source>JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 504</dc:source>
  <dc:title>A first-principles study of Mg/Ni induced magnetic properties of Zn0.95-xMgxNi0.05O</dc:title>
  <dc:type>info:eu-repo/semantics/article</dc:type>
  <dc:type>publication-article</dc:type>
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