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. 2022 Feb 28;21(6):627–633. doi: 10.1038/s41563-022-01203-7

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© The Author(s) 2022

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Extended Data Fig. 1 — The results are consistent with those suggested from the molecular-orbital diagrams (Figs. 1c and 1e); Ba_0.35K_0.65BiO₃ with negative Δ_CT shows predominant Bi 6s and O 2p_σ characters in the spσ and spσ* bands, respectively. The projected density of states (PDOS) of O 2p_σ at the Fermi level is larger than that of Bi 6s [PDOS (Bi 6s) / PDOS (O 2p_σ) ≅ 0.552]. On the contrary, for Ba_0.35K_0.65SbO₃ with Δ_CT slightly positive while close to zero, the ratio between Sb 5s and O 2p_σ PDOS is not so different between the spσ and spσ* bands, and very close to unity at the Fermi level [PDOS(Sb 5s) / PDOS (O 2p_σ) ≅ 1.06)]. Thus, metal s character with respect to O 2p_σ at the Fermi level is stronger in Ba_0.35K_0.65SbO₃ than Ba_0.35K_0.65BiO₃. Total DOS at the Fermi level shows almost no difference between the two compounds (Ba_0.35K_0.65SbO₃: 0.223 states/eV, Ba_0.35K_0.65BiO₃: 0.227 states/eV).