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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Study on the Ti K, L-2,L-3, and M Edges of SrTiO3 and PbTiO3
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Study on the Ti K, L-2,L-3, and M Edges of SrTiO3 and PbTiO3

机译：SRTIO3和PBTIO3的Ti K，L-2，L-3和M边缘研究

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The multiplet theory of free ions combined with crystal field theory is used to study core electron excitation of perovskites. This combined method is helpful to further identify transition peaks and comprehend the transition mechanism. In this paper, the core electron excitation of Ti K edge, L-2,L-3 edges, and M edge in SrTiO3 and PbTiO3 is studied, and the identification of peak and the analysis of spectral shape are emphasized. Especially at the M edge, we can identify the dipole and higher-order multiple transition peaks of At the L-2,L-3 edges, the transition strength corresponding to the 2p3d configuration coupling affects the shape of the spectra. The correction of the crystal field can make the theoretical spectra more consistent with the experimental spectra. For the K edge in PbTiO3, by comparing the spectral shapes energy of Ti2+, Ti3+, and Ti4+ with experiments, the spectrum is mainly composed of Ti+ and Ti4+, and the proportion of Ti4+ is determined to be over 91%.
机译：自由离子与晶体场理论相结合的多功能理论用于研究钙钛矿的核心电子激发。 该组合方法有助于进一步识别转变峰并理解过渡机制。 本文研究了Ti K边缘，L-2，L-3边缘和SRTIO3和PBTIO3中的M边缘的核心电子激发，并强调识别峰值和光谱形状的分析。 特别是在M边缘，我们可以识别L-2，L-3边缘的偶极和高阶多级转变峰值，对应于2P3D配置耦合的转变强度影响光谱的形状。 晶体场的校正可以使理论光谱更符合实验光谱。 对于PBTIO3中的k边缘，通过将Ti2 +，Ti3 +和Ti4 +的光谱形状能量与实验进行比较，谱主要由Ti +和Ti4 +组成，并且Ti4 +的比例被确定为超过91％。

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