Real‐Space Observation of Ligand Hole State in Cubic Perovskite SrFeO<sub>3</sub>

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  • Shunsuke Kitou
    Department of Advanced Materials Science The University of Tokyo Kashiwa 277‐8561 Japan
  • Masaki Gen
    Department of Advanced Materials Science The University of Tokyo Kashiwa 277‐8561 Japan
  • Yuiga Nakamura
    Japan Synchrotron Radiation Research Institute (JASRI) SPring‐8 Hyogo 679‐5198 Japan
  • Kunihisa Sugimoto
    Department of Chemistry Kindai University Osaka 577‐8502 Japan
  • Yusuke Tokunaga
    Department of Advanced Materials Science The University of Tokyo Kashiwa 277‐8561 Japan
  • Shintaro Ishiwata
    Division of Materials Physics Graduate School of Engineering Science Osaka University Toyonaka Osaka 560‐8531 Japan
  • and Taka‐hisa Arima
    Department of Advanced Materials Science The University of Tokyo Kashiwa 277‐8561 Japan

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<jats:title>Abstract</jats:title><jats:p>An anomalously high valence state sometimes shows up in transition‐metal oxide compounds. In such systems, holes tend to occupy mainly the ligand <jats:italic>p</jats:italic> orbitals, giving rise to interesting physical properties such as superconductivity in cuprates and rich magnetic phases in ferrates. However, no one has ever observed the distribution of ligand holes in real space. Here, a successful observation of the spatial distribution of valence electrons in cubic perovskite SrFeO<jats:sub>3</jats:sub> by high‐energy X‐ray diffraction experiments and precise electron density analysis using a core differential Fourier synthesis method is reported. A real‐space picture of ligand holes formed by the orbital hybridization of Fe 3<jats:italic>d</jats:italic> and O 2<jats:italic>p</jats:italic> is revealed. The anomalous valence state in Fe is attributed to the considerable contribution of the ligand hole, which is related to the metallic nature and the absence of Jahn‐Teller distortions in this system.</jats:p>

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