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Oxygen 1s excitation and tetragonal distortion from core-hole effect in BaTiO_3

机译：BaTiO_3的氧1s激发和核孔效应引起的四方畸变

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摘要

The accurate description of the O 1s excitation in BaTiO_3 has been elusive so far. In this Rapid Communication, the electronic structure and the high-resolution electron energy-loss near-edge structures of the O K edge in tetragonal BaTiO_3 are investigated using first-principles calculations. The results demonstrate a clear correlation between the broadening of the lower energy fine structure and the anisotropic effects induced by the core-hole potential, which are directly related to the structural distortion occurring in tetragonal BaTiO_3. Moreover, we show that a significant improvement of the description of higher-lying structures can be obtained when correcting the energy position of the Ba 4f states. This demonstrates that the O 1s spectrum can be a very effective probe of the distortion and changes in the local electronic structure, and be used as a sensitive tool for studying new materials and ferroelectric transitions.
机译：到目前为止，对BaTiO_3中O 1s激发的准确描述还难以捉摸。在此快速通信中，使用第一性原理计算研究了四方BaTiO_3中O K边缘的电子结构和高分辨率电子能量损失近边缘结构。结果表明，较低能量的精细结构的扩展与芯孔电势引起的各向异性效应之间存在明显的相关性，这与四方BaTiO_3中发生的结构变形直接相关。此外，我们表明，当校正Ba 4f态的能量位置时，可以获得更高层结构的描述的显着改进。这表明O 1s光谱可以非常有效地探测局部电子结构的畸变和变化，并可以用作研究新材料和铁电跃迁的灵敏工具。

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