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(Color online) Energy differences, , for the six configurations of ZnO supercell with V doping. The lighter spheres are Zn, the darker spheres are O, and the bigger and red spheres are V.
(Color online) Calculated total and partial DOS for the ZnO bulk and the thin film supercell with and without V doping.
(Color online) Supercell of the ZnO slab consisting of 56 Zn and 56 O atoms. The numbered spheres represent Zn.
(in eV) is the relative energy with respect to the ground state configurations of IV and I for (crystal) and (thin film) supercells, respectively. is the total energy difference between the AFM and FM states (in eV) for each configuration. The optimized V–V distance (in Å) and magnetic moments (in ) at V atom for all the configurations for bulk supercell and slab supercell are also given.
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