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(Color online) 3 × 3 × 3 supercell employed to simulate N-doped STO and BTO. The O atoms in pink color labeled by 0-9 are the sites to be replaced with N atoms. The x-, y-, and z-axes are along the crystallographic a-, b-, and c-directions, respectively.
(Color online) The total DOS and partial DOS plot for one-N-doped (a) STO and (b) BTO. The dotted line indicates the Fermi level at 0 eV.
(Color online) Calculated spin density distribution of two-N-atom doped STO for (a) (0, 1) configuration and (b) (0, 4) configuration.
Calculated results for N-doped STO: the optimized distance (d N − N ) (Å), the relative energies ΔE (eV), magnetic energy Emag = EFM − EAFM) (meV), the total magnetic moment (M) (μB /cell) under ferromagnetic alignment, and Curie temperature (TC ) (K) calculated for the (i,j) structure of the two-N-atom doped STO.
Calculated results for N-doped BTO.
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