Abstract
The local environment of Ca dopants in barium titanate, BaTiO 3, is investigated by Ca K-edge X-ray absorption near-edge structure (XANES) spectroscopy. In conjunction with experiments, first-principles calculations by two methods are systematically made. The projector-augmented wave (PAW) method is used to optimize the local structure and obtain the formation energy. The augmented plane wave plus local orbitals method is adopted to obtain theoretical XANES spectra. A comparison between experimental and theoretical XANES spectra shows that Ca dopants are located at the Ba 2+ sites forming Ca 2+. Formation energy calculations of Ca doped BaTiO 3 by the PAW method also give the same results. The Ca atom in BaTiO 3 is off-centering in comparison with the Ba site in BaTiO 3. The off-centering of Ca atom is newly revealed by the combination of XANES spectroscopy and first-principles DFT calculations.
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