(a) The positions of in Co-doped ZnO, where green (grey), light yellow (white), and red (black) spheres designate Zn, O, and Co atoms, respectively. (b) and (c) are the relative energies of the configurations with neutral and -charged at different sites and with the two Co ions AFM and FM ordering, respectively.
(a) The relaxed atomic structure when a -charged is at the site 2 in Fig. 1(a); (b) the isosurface of the spin density distribution of the configuration (a). Green (grey), light yellow (white), and red (black) spheres represent Zn, O, and Co atoms, respectively. “V” indicates the position of .
(a) TDOS and (b) PDOS of the system shown in Fig. 2(a). (c) corresponds to (b) for Co-doped ZnO without . The Fermi level is shown as dashed line.
The atomic configuration which contains two pairs of Co ions with the interpair distance along axis.
The distances between the two Co ions in ZnO when neutral and -Charged are at different positions.
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