Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches

Mohammed Kanoun, Souraya Goumri-Said, Udo Schwingenschlögl, Aurelien Manchon

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. © 2012 Elsevier B.V. All rights reserved.
Original languageEnglish (US)
Pages (from-to)96-99
Number of pages4
JournalChemical Physics Letters
Volume532
DOIs
StatePublished - Apr 2012

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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