TY - JOUR
T1 - Substitution Mechanism of Mn and Fe Ions in Bi4Ti3O12
AU - Nishimura, Kazuma
AU - Yoshioka, Tsuyoshi
AU - Yamamoto, Tomoyuki
N1 - Publisher Copyright:
© 2015 IEEE.
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.
KW - Bismuth titanate
KW - X-ray absorption near-edge structure (XANES)
KW - first-principles calculation
KW - substitution mechanism
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U2 - 10.1109/TMAG.2014.2301447
DO - 10.1109/TMAG.2014.2301447
M3 - Article
AN - SCOPUS:84957556895
VL - 50
JO - IEEE Transactions on Magnetics
JF - IEEE Transactions on Magnetics
SN - 0018-9464
IS - 6
M1 - 6832789
ER -