### Session H17: Focus Session: Bulk Properties of Complex Oxides - Ferrites

8:00 AM–10:48 AM, Tuesday, March 22, 2011
Room: D174

Chair: Peter Gehring, National Institute of Standards and Technology

Abstract ID: BAPS.2011.MAR.H17.8

### Abstract: H17.00008 : First-principles calculations for XAS of infinite-layer iron oxides

9:48 AM–10:00 AM

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#### Authors:

Mitsuru Kodera
(ISIR, Osaka University)

Tatsuya Shishidou
The oxygen defect perovskite SrFeO$_{3-x}$ shows various properties such as the giant magnetoresistance effect and the thermoelectric effect. It had been believed that the oxygen content in SrFeO$_{3-x}$ changes up to $x=0.5$. Recently, Tsujimoto $et$ $al.$ have succeeded in synthesizing the infinite-layer iron oxide SrFeO$_2$. SrFeO$_2$ has a square-planar oxygen coordination, while the iron oxides usually have the tetrahedral and octahedral coordination. CaFeO$_2$ has also infinite layer structure and the same magnetic ordering as SrFeO$_2$. However, it is suggested that the oxygen coordination of CaFeO$_2$ is different from that of SrFeO$_2$. In order to investigate the electronic structure of iron in (Ca, Sr)FeO$_2$, the x-ray absorption spectroscopy (XAS) spectrum has been measured. In this work, we perform the calculation for XAS spectrum near the Fe-K edge of (Ca, Sr)FeO$_2$ using the first-principles calculations. We compare the results with the experiment and discuss the electronic structure of iron in (Ca, Sr)FeO$_2$.