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First-principles electronic structure calculations for the whole spinel oxide solid solution range MnxCo3−xO4(0 ≤ x ≤ 3) and their comparison with experimental data

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Academic year: 2021

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Fig. 3 Calculated volume V and lattice parameters a (+), b () and c (*) compared to the experimental values of ref
Fig. 5 Spin-resolved DOS for the MnCo 2 O 4 (left) and Mn 2.5 Co 0.5 O 4 (right) determined by GGA, GGA+U and mBJ calculations.
Fig. 6 (a) Schematic representation of the band distributions as calculated using the mBJ approximation for a ferrimagnetic ordering (except for antiferromagnetic Co 3 O 4 )
Figure 1S: a) Spin-resolved Co-d contribution to the DOS of Co 3 O 4 , b) schematic represen- represen-tation of the electron distribution in the d orbitals.
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