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• W2040374321 abstract "The electronic structure of ${mathrm{SrFeO}}_{3}$ has been investigated by x-ray photoemission and ultraviolet photoemission spectroscopy. We find that the ground state consists of heavily mixed ${mathit{d}}^{4}$ and ${mathit{d}}^{5}$L states, reflecting the large covalency. The Fe 3s core-level splitting, together with a subsequent cluster-model configuration-interaction calculation, shows that a high-spin ${mathit{t}}_{2mathit{g}}^{3}$${mathit{e}}_{mathit{g}}$ ground state is stabilized. The Fe 2p core levels have been interpreted using a p-d charge-transfer cluster-model calculation. The charge-transfer energy ${mathrm{ensuremath{Delta}}}_{mathit{e}mathit{f}mathit{f}}$, defined with respect to the lowest multiplet levels of the ${mathit{d}}^{4}$ and ${mathit{d}}^{5}$L configurations, is negative, which means that a large amount of charge is transferred via Fe-O bonds from the O 2p bands to the metal d orbitals and that the ground state is dominated by the ${mathit{d}}^{5}$L configuration. This reduces the charge on the ionic sites, leading to only a small chemical shift between the ${mathrm{Fe}}^{3+}$ and ${mathrm{Fe}}^{4+}$ compounds. The band-gap energy ${mathit{E}}_{mathrm{gap}}$, calculated using the cluster model for the high-spin ${mathit{d}}^{4}$ configuration, is small due to the small charge-transfer energy and the large exchange stabilization of the adjacent ${mathit{d}}^{5}$ configuration. This small value for ${mathit{E}}_{mathrm{gap}}$ leads to the presence of itinerant d electrons in the periodic lattice, causing metallic conductivity in ${mathrm{SrFeO}}_{3}$ and charge disproportionation in ${mathrm{CaFeO}}_{3}$." @default.
• W2040374321 created "2016-06-24" @default.
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• W2040374321 date "1992-01-15" @default.
• W2040374321 modified "2023-10-09" @default.
• W2040374321 title "Electronic structure of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant=normal>SrFe</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math><mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and…" @default.
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• W2040374321 doi "https://doi.org/10.1103/physrevb.45.1561" @default.
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