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Impact of local strain on Ti-L₂,₃ electron energy-loss near-edge structures of BaTiO₃: a first-principles multiplet
Shirou Ootsuki1, Hidekazu Ikeno2, Yuji Umeda3
1Advanced Technology Development Center, TDK Corporation, 2-15-7 Higashi-Ohwada, Ichikawa-shi, Chiba 272-8558, Japan Institute of Industrial Science, The University of Tokyo 4-6-1, Komaba, Meguro, Tokyo 153-8505, Japan sootsuki@jp.tdk.com teru@iis.u-tokyo.ac.jp.
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.
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