AI Article Synopsis
- X-ray anomalous diffraction and band-structure calculations were used to analyze the charge-ordering state in a CaFeO3 thin film.
- At 150 K, the results indicated that Fe atoms in the film split into two distinct states, which was reflected in the energy dispersion of nearly inhibited reflections.
- The findings aligned well with theoretical calculations, showing that despite no change in total electron count, holes in the oxygen orbital surround one specific Fe atom.
Article Abstract
X-ray anomalous diffraction, together with a band-structure calculation, was employed to obtain a quantitative understanding of the charge-ordering state in a single-crystalline CaFeO3 thin film. The experimental result shows a characteristic energy dispersion of the nearly inhibited reflection at 150 K, implying Fe atoms split into two distinct states. The energy dispersion is in good agreement with the calculated spectrum based on the LDA+U scheme. The calculation also reveals an electronic structure of the system where holes in the oxygen orbital surround one of the distinct Fe atoms, in spite of the total electron number in both Fe atoms remaining unchanged.
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| http://dx.doi.org/10.1103/PhysRevLett.91.156405 | DOI Listing |
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