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The supercell of in anatase structure. Gray and red spheres represent the Ti atoms and the O atoms, respectively. Roman numbers labeled on O atoms are used to identify the doping configuration.
Calculated DOS for . (a) The total DOS and LDOS for the Ti, O, and N; (b) orbital decomposed partial DOS (PDOS) for N . Fermi level is set to 0 eV and indicated by the vertical dashed line. The corresponding spin density is shown in (c).
The spin density due to the two N dopants in (0,1) configuration in FM coupling (a) and AFM coupling (b). Blue and green isosurfaces correspond to up- and down-spin densities, respectively.
Values of the N–N distance after relaxation in nonspin-polarized (NSP), FM and AFM ordering, the relative energies , the magnetization energy , and the magnetic moment of N atoms calculated for all configurations. The relative energies is referred to the (0,1) configuration and the most stable state (either FM or AFM) is used for each configuration.
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