2012

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

Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA+U approaches
M.B. Kanoun, S. Goumri-Said, ​U. Schwingenschlogl, A. Manchon
Chemical Phys. Lett. 532, 96 (2012)​​​
M.B. Kanoun, S. Goumri-Said, U. Schwingenschlogl, A. Manchon
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2012
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 μB. 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.