Impact of local strain on Ti-L2,3 electron energy-loss near-edge structures of BaTiO3: a first-principles multiplet study.

ABSTRACT

Identification of local strains is crucial because the local strains largely influence the ferroelectric property of BaTiO3. The effects of local strains induced by external pressures on the Ti-L2,3 electron energy-loss near-edge structure (ELNES) of BaTiO3 were theoretically investigated using first-principles multiplet calculations. We revealed that the effects appear in the position of the spectral threshold, namely the spectrum shifts to lower and higher energy sides by the tensile and compressive pressures, respectively. We concluded that conventional ELNES observations can identify only large strains induced by -10 GPa, and 0.1 eV energy resolution is required to identify ±2% of strains.