Ca Dopant in $BaTiO3$ by X‐ray Absorption Near‐Edge Structure

The local structure of Ca dopant in $BaTiO3$ is investigated by Ca K‐edge X‐ray absorption fine structure (XANES) spectroscopy. In conjunction with the experiments, first‐principles calculations are systematically made. Projector augmented wave method is made to optimize the local structure. Augmented plane wave plus local orbitals method is adopted to obtain theoretical XANES spectrum. A comparison between experimental and XANES spectra shows Ca dopants are located at the Ba site.