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Electronic structure and valence-band spectra of FeBO 3

1994; American Physical Society; Volume: 50; Issue: 20 Linguagem: Inglês

10.1103/physrevb.50.14849

1095-3795

A. V. Postnikov, St. Bartkowski, M. Neumann, R. A. Rupp, E.Z. Kurmaev, S. N. Shamin, В. В. Федоренко,

Iron oxide chemistry and applications

Based on ab initio electronic-structure calculations by the linear muffin-tin orbital method and the combined analysis of x-ray photoelectron and x-ray B K\ensuremath{\alpha}, O K\ensuremath{\alpha}, and Fe L\ensuremath{\alpha} emission spectra in a common energy scale, the aspects of hybridization within the valence band of ${\mathrm{FeBO}}_{3}$ are discussed in detail. X-ray photoelectron spectra of ${\mathrm{B}}_{2}$${\mathrm{O}}_{3}$ and ${\mathrm{H}}_{3}$${\mathrm{BO}}_{3}$ have also been obtained and are discussed in comparison with that of ${\mathrm{FeBO}}_{3}$.