Charge-ordered state in single-crystalline CaFeO thin film studied by X-ray anomalous diffraction

Akao, Tadahiro*; Azuma, Yusuke; Usuda, Manabu; Nishihata, Yasuo; Mizuki, Junichiro; Hamada, Noriaki*; Hayashi, Naoaki*; Terashima, Takahito*; Takano, Mikio*

Physical Review Letters, 91(15), p.156405_1 - 156405_4, 2003/10

https://doi.org/10.1103/PhysRevLett.91.156405

X-ray anomalous diffraction, together with a band structure calculation, was employed to obtain a quantitative comprehension of the charge-ordering state in a single-crystalline CaFeO thin film. The experimental results show a characteristic energy dispersion of the near inhibited reflection at 150, implying Fe atoms split into two distinct states. The energy dispersion is in good agreement with the calculated spectrum based on LDA+U scheme. The calculation reveals an electronic configuration of the Fe 3d orbital follows a localization in the oxygen orbital surrounds one of the distinct Fe atoms.