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2 × 2 × 2 supercells: (a) STO with lattice parameter a. (b–d) SrTi0.75Co0.25O3 for Co nn distance (b) = a, (c) , and (d) . In (b–d), the Sr atoms are omitted.
FM energies for different valence spin states and O vacancies created at . provides gs and us.
Resolved and density of states for Co ions: (a) Stoichiometric STCO (g state in Table III). (b) Oxygen deficient STCO (g state in Table IV).
STO and SCO properties (E is given with respect to the ground state (gs) energy).
Sr+2 for one Co.
Sr+2 properties for x = 0.25.
Sr+2 properties for .
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