Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)KAUST Catalysis Center (KCC)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Spintronics Theory Group
Date
2012-04Permanent link to this record
http://hdl.handle.net/10754/562143
Metadata
Show full item recordAbstract
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.2012.02.055Publisher
Elsevier BVJournal
Chemical Physics Lettersae974a485f413a2113503eed53cd6c53
10.1016/j.cplett.2012.02.055