Electronic structure of SrFe4+O3 and related Fe perovskite oxides

A. E. Bocquet, A. Fujimori, T. Mizokawa, T. Saitoh, H. Namatame, S. Suga, N. Kimizuka, Y. Takeda, M. Takano

Research output: Contribution to journalArticle

312 Citations (Scopus)

Abstract

The electronic structure of SrFeO3 has been investigated by x-ray photoemission and ultraviolet photoemission spectroscopy. We find that the ground state consists of heavily mixed d4 and d5L 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 t2g3eg 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 eff, defined with respect to the lowest multiplet levels of the d4 and d5L 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 d5L configuration. This reduces the charge on the ionic sites, leading to only a small chemical shift between the Fe3+ and Fe4+ compounds. The band-gap energy Egap, calculated using the cluster model for the high-spin d4 configuration, is small due to the small charge-transfer energy and the large exchange stabilization of the adjacent d5 configuration. This small value for Egap leads to the presence of itinerant d electrons in the periodic lattice, causing metallic conductivity in SrFeO3 and charge disproportionation in CaFeO3.

Original languageEnglish
Pages (from-to)1561-1570
Number of pages10
JournalPhysical Review B
Volume45
Issue number4
DOIs
Publication statusPublished - 1992 Jan 1

    Fingerprint

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Bocquet, A. E., Fujimori, A., Mizokawa, T., Saitoh, T., Namatame, H., Suga, S., Kimizuka, N., Takeda, Y., & Takano, M. (1992). Electronic structure of SrFe4+O3 and related Fe perovskite oxides. Physical Review B, 45(4), 1561-1570. https://doi.org/10.1103/PhysRevB.45.1561