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A Band Theory Perspective on Molecular Orbitals in Complex Oxides

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Figure

Figure 1. Oxygen molecular orbitals in NaNiOψdashed line. (e) Oxygen—p2. (a) Projected densities of states (PDOS) per formula unit for the Ni—3d atomic orbitals and the oxygen MOs
Figure 2. Oxygen molecular orbitals in BaBiOψ3. (a) An idealized (e.g., without octahedra’s rotations or bond disproportionation) cubic perovskite crystal structure of BaBiO3, with one formula unit per unit cell, featuring also an isolated oxygen—a1g MO ψM
Figure 3. Maximally localized Ni—tracter, as well as the eigenvalues of the Ni—twith (a) U = 2 eV, (b) U = 12 eV, and (c)-(e) U = 6 eV
Figure 4. Ir molecular orbitals in NaANa2IrO3. (a) and (e) show Ir MO projected DOS of 2IrO3 calculated using GGA and GGA + U, respectively

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