GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO

Bakhtiar Ul Haq, Rashid Ahmed, Amiruddin Shaari, Souraya Goumri-Said

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

Stimulation of novel features in ZnO by impurity electrons has attracted a remarkable attention of researchers from the past decade. Consequently, ZnO has found several applications in the field of spintronics and optoelectronics. We report, the effect of 3d-(V, Ag) electrons on the properties of ZnO in stable wurtzite (WZ) and metastable zincblende (ZB) phase using the density functional theory. Introduction of V-3d electrons was found to induce a high magnetic moment value of 5.22 in WZ and 3.26 in the ZB phase, and moreover transform the semiconductor character of ZnO into a metallic nature. Ag-d electrons result in the p-type half-metallic nature of ZnO with a weak ferromagnetic background. Our calculations for ground-state magnetic ordering show that ZnO in the presence of impure 3d-(V, Ag) electrons favors ferromagnetic ordering, and obey the double exchange mechanism. However, impurity atoms have very marginal effect on the lattice parameters of ZnO, thereby exposing its potential to absorb the impurity atoms in high concentration. © 2014 Elsevier B.V. All rights reserved.
Original languageEnglish (US)
Pages (from-to)104-109
Number of pages6
JournalJournal of Magnetism and Magnetic Materials
Volume362
DOIs
StatePublished - Aug 2014

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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