The supercell of the wurtzite ZnO. Zn atoms, O atoms, Zn vacancy, Li dopant at Zn substitutional site, and Li dopant at interstitial site are represented by gray, red, blue, green, and yellow balls, respectively.
Total and partial DOS of ZnO with Zn vacancy. The Fermi energy is at zero energy.
Total DOS of ZnO with Zn vacancy without doping (Vzn) and with Li-doping at different sites (Lizn, Lii, and both Lizn and Lii). The Fermi energy is at zero energy.
The supercell of the wurtzite ZnO. The gray balls represent Zn atoms and red balls represent O atoms. The Zn atoms labeled by 1-5 and a-f represent the possible Zn vacancy and Li dopant at Zn substitutional site, respectively.
(a) Total and partial DOS of ZnO supercell with Vzn. (b) Total and partial DOS of ZnO supercell with Vzn and Lizn. The partial DOS of Li is magnified fifty times. The Fermi energy is at zero energy.
Contour plot of the spin density of ZnO supercell containing two Zn vacancies whose positions are marked by blue circles. The red small and grey large balls represent O and Zn atoms, respectively. Yellow surface indicates the spin-up region and blue for spin-down region. (a) The system without Li-doping. (b) The system with Lizn and the sites of Li atoms are labeled.
The formation energy () and total magnetic moment (M) for bulk Li: ZnO with Zn vacancy.
The energy difference of the AFM and FM phases () in different configurations for the two Zn vacancies in ZnO with and without Lizn. The total energy (), the formation energy (), and the total magnetic moment () of the Zn1-mO and Zn1-m-nLinO (m,n = 3.70%) at the FM state.
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