An investigation was made of  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. It was found that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis showed a half metallic ferromagnetic character with a total magnetic moment of 2.01μB. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agreed with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies.

Magnetism in Sc-Doped ZnO with Zinc Vacancies: a Hybrid Density Functional and GGA + U Approaches. Kanoun, M.B., Goumri-Said, S., Schwingenschlögl, U., Manchon, A.: Chemical Physics Letters, 2012, 532, 96–9