Spatial spin distribution of C-doped ZnO in the 72-ion supercell, which shows the extended spin-polarized defect states. The big (purple) and small (gray) balls denote the Zn sites and O sites, respectively. The largest ball denotes the C atom which replaces one O atom in the center.
(a) Total DOS of (Mn, C)-codoped ZnO and the projected DOS of (b) and (c) states. The projected DOS for another Mn is similar to this one (not shown here). The vertical line denotes the Fermi level.
The 72-ion supercell ZnO structure. The big (purple) and small (gray) balls denote Zn sites and O sites, respectively. I-V denote the possibly doped Mn atoms at the Zn sites, while 1-2 denote the possibly doped C atoms at the O sites.
(a) Total DOS of (Mn, C)-codoped ZnO, and the projected DOS of (b) , (c) , (d) , (e) , and (f) states, respectively, for configuration . The vertical line denotes the Fermi level.
(a) Spatial charge distribution for the spin-up channel in an energy range of below the Fermi level, and (b) in an energy range of below the Fermi level for the spin-up channel of configuration . The number 1 denotes the doped C atom (blue ball) at the O site, and I and IV denote the two doped Mn atoms (green balls) at the Zn sites.
The distances between Mn ions, the total energy ( in FM ordering, and in AFM ordering), the energy differences , and the total magnetic moments M of supercell in ferromagnetic states. A, , , , , , and denote different codoping configurations, as shown in Fig. 3.
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