Substitution Mechanism of Mn and Fe Ions in Bi4Ti3O12

Kazuma Nishimura; Tsuyoshi Yoshioka; Tomoyuki Yamamoto

doi:10.1109/TMAG.2014.2301447

Substitution Mechanism of Mn and Fe Ions in Bi₄Ti₃O₁₂

Kazuma Nishimura, Tsuyoshi Yoshioka, Tomoyuki Yamamoto^*

^*Corresponding author for this work

School of Fundamental Science and Engineering

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

Single-phased polycrystalline Mn-and Fe-doped Bi₄Ti₃O₁₂ were fabricated using a solid-state reaction technique, doping with various concentrations of Mn and Fe ions. Substitution mechanism of Mn and Fe ions in Bi₄Ti₃O₁₂ were investigated with X-ray absorption near-edge structure (XANES) measurements and first-principles calculations. The valence states of the Mn and Fe ions are 4+ and 3+, respectively, inferred from the L_2,3-edge XANES profiles. From the K-edge XANES analysis, it is determined that Mn and Fe ions are substituted at one of the Ti sites, i.e., Ti(2a) or Ti(4e) sites. Our first-principles total electronic energy calculations suggest that Mn ions are likely to substitute at Ti(2a) sites rather than at Ti(4e) sites, whereas the opposite is true for Fe substitution. Taken together, these results give a clear description of the locations and charge states of the Mn and Fe dopants in Bi₄Ti₃O₁₂.

Original language	English
Article number	6832789
Journal	IEEE Transactions on Magnetics
Volume	50
Issue number	6
DOIs	https://doi.org/10.1109/TMAG.2014.2301447
Publication status	Published - 2014 Jun 1

Keywords

Bismuth titanate
X-ray absorption near-edge structure (XANES)
first-principles calculation
substitution mechanism

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Electrical and Electronic Engineering

Access to Document

10.1109/TMAG.2014.2301447

Cite this

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title = "Substitution Mechanism of Mn and Fe Ions in Bi4Ti3O12 ",

abstract = "Single-phased polycrystalline Mn-and Fe-doped Bi4Ti3O12 were fabricated using a solid-state reaction technique, doping with various concentrations of Mn and Fe ions. Substitution mechanism of Mn and Fe ions in Bi4Ti3O12 were investigated with X-ray absorption near-edge structure (XANES) measurements and first-principles calculations. The valence states of the Mn and Fe ions are 4+ and 3+, respectively, inferred from the L2,3-edge XANES profiles. From the K-edge XANES analysis, it is determined that Mn and Fe ions are substituted at one of the Ti sites, i.e., Ti(2a) or Ti(4e) sites. Our first-principles total electronic energy calculations suggest that Mn ions are likely to substitute at Ti(2a) sites rather than at Ti(4e) sites, whereas the opposite is true for Fe substitution. Taken together, these results give a clear description of the locations and charge states of the Mn and Fe dopants in Bi4Ti3O12.",

keywords = "Bismuth titanate, X-ray absorption near-edge structure (XANES), first-principles calculation, substitution mechanism",

author = "Kazuma Nishimura and Tsuyoshi Yoshioka and Tomoyuki Yamamoto",

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AU - Yamamoto, Tomoyuki

PY - 2014/6/1

Y1 - 2014/6/1

N2 - Single-phased polycrystalline Mn-and Fe-doped Bi4Ti3O12 were fabricated using a solid-state reaction technique, doping with various concentrations of Mn and Fe ions. Substitution mechanism of Mn and Fe ions in Bi4Ti3O12 were investigated with X-ray absorption near-edge structure (XANES) measurements and first-principles calculations. The valence states of the Mn and Fe ions are 4+ and 3+, respectively, inferred from the L2,3-edge XANES profiles. From the K-edge XANES analysis, it is determined that Mn and Fe ions are substituted at one of the Ti sites, i.e., Ti(2a) or Ti(4e) sites. Our first-principles total electronic energy calculations suggest that Mn ions are likely to substitute at Ti(2a) sites rather than at Ti(4e) sites, whereas the opposite is true for Fe substitution. Taken together, these results give a clear description of the locations and charge states of the Mn and Fe dopants in Bi4Ti3O12.

AB - Single-phased polycrystalline Mn-and Fe-doped Bi4Ti3O12 were fabricated using a solid-state reaction technique, doping with various concentrations of Mn and Fe ions. Substitution mechanism of Mn and Fe ions in Bi4Ti3O12 were investigated with X-ray absorption near-edge structure (XANES) measurements and first-principles calculations. The valence states of the Mn and Fe ions are 4+ and 3+, respectively, inferred from the L2,3-edge XANES profiles. From the K-edge XANES analysis, it is determined that Mn and Fe ions are substituted at one of the Ti sites, i.e., Ti(2a) or Ti(4e) sites. Our first-principles total electronic energy calculations suggest that Mn ions are likely to substitute at Ti(2a) sites rather than at Ti(4e) sites, whereas the opposite is true for Fe substitution. Taken together, these results give a clear description of the locations and charge states of the Mn and Fe dopants in Bi4Ti3O12.

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