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

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.

Citation
Kanoun, M. B., Goumri-Said, S., Schwingenschlögl, U., & Manchon, A. (2012). Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA+U approaches. Chemical Physics Letters, 532, 96–99. doi:10.1016/j.cplett.2012.02.055

Publisher
Elsevier BV

Journal
Chemical Physics Letters

DOI
10.1016/j.cplett.2012.02.055

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