Electron energy-loss spectroscopy (EELS) is widely applied combining with transmission electron microscopes with high spatial resolution, but its interpretation is a challenging task. One of the reasons is that the factors affecting EELS are very complicated. In this paper, we focus on the several factors involved in density functional theory (DFT) calculations. The sensitivity of calculated energy-loss near-edge structure (ELNES) to spin order, pressure and on-site Coulomb energy U has been discussed. Since EELS technique detects the local environment of atoms, the influence of spin order cannot be ignored. The chemical shifts and peak intensity of ELNES are also closely related to corresponding pressure. The correlation effects are very important for transition metal compounds and play a key role in EELS simulations. An overview of the effects of these factors on the ELNES is presented with the help of Wien2k code. The antiferromagnetic order results in the decreasing of intensities of related peaks and the moving of the peaks to high energy loss. The decreasing of lattice parameters causes the ELNES peaks to shift to high energy loss, and the peak shifts at the higher energy loss are more significant. The increase of correlation effect leads to the ELNES peaks to shift to high energy loss accompanied by the increase of the relative intensity of the peaks which locate at higher energy loss. Our work helps to understand how these factors affect EELS and to explain and predict the experimental EELS spectra. Through the discussion of these factors, we propose that some factors could not be ignored in EELS simulations.

中文翻译：

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使用 Wien2k 影响能量损失近边缘结构计算的几个因素

电子能量损失光谱（EELS）与具有高空间分辨率的透射电子显微镜相结合被广泛应用，但其解释是一项具有挑战性的任务。原因之一是影响EELS的因素非常复杂。在本文中，我们关注密度泛函理论 (DFT) 计算中涉及的几个因素。讨论了计算的能量损失近边结构 (ELNES) 对自旋顺序、压力和现场库仑能量 U 的敏感性。由于EELS技术检测的是原子的局部环境，因此自旋顺序的影响不容忽视。ELNES的化学位移和峰强度也与相应的压力密切相关。相关效应对过渡金属化合物非常重要，在 EELS 模拟中起着关键作用。在 Wien2k 代码的帮助下，概述了这些因素对 ELNES 的影响。反铁磁顺序导致相关峰的强度降低并且峰移动到高能量损失。晶格参数的降低导致ELNES峰向高能量损失方向移动，高能量损失处的峰值偏移更为显着。相关效应的增加导致ELNES峰向高能量损失转移，同时位于较高能量损失处的峰的相对强度增加。我们的工作有助于了解这些因素如何影响 EELS，并解释和预测实验 EELS 光谱。通过对这些因素的讨论，我们提出在 EELS 模拟中不能忽略一些因素。