Analysis of Local Environment of Fe Ions in Hexagonal BaTiO3

Fe-doped hexagonal-structured BaTiO 3 is synthesized by the conventional solid-state reaction method. The local environment of the Fe ions doped in the synthesized hexagonal BaTiO 3 is then investigated by X-ray absorption near edge structure (XANES) measurements and first-principles calculations. It is confirmed from the Fe L 2,3 -edge XANES spectrum that the charge state of the Fe ions in the synthesized specimen is trivalent. By analyzing the Fe K-edge XANES spectrum of the present specimen with the aid of the first-principles calculations, it is found that doped Fe ions are substituted at the Ti site in Ti 2 O 9 groups of face-sharing octahedra in hexagonal BaTiO 3 .