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首页> 外文期刊>Physical review >Fully nonlocal inelastic scattering computations for spectroscopical transmission electron microscopy methods
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Fully nonlocal inelastic scattering computations for spectroscopical transmission electron microscopy methods

机译：光谱透射电子显微镜方法的完全非局部非弹性散射计算

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摘要

The complex interplay of elastic and inelastic scattering amenable to different levels of approximation constitutes the major challenge for the computation and hence interpretation of TEM-based spectroscopical methods. The two major approaches to calculate inelastic scattering cross sections of fast electrons on crystals—Yoshioka-equations-based forward propagation and the reciprocal wave method—are founded in two conceptually differing schemes—a numerical forward integration of each inelastically scattered wave function, yielding the exit density matrix, and a computation of inelastic scattering matrix elements using elastically scattered initial and final states (double channeling). Here, we compare both approaches and show that the latter is computationally competitive to the former by exploiting analytical integration schemes over multiple excited states. Moreover, we show how to include full nonlocality of the inelastic scattering event, neglected in the forward propagation approaches, at no additional computing costs in the reciprocal wave method. Detailed simulations show in some cases significant errors due to the z-locality approximation and hence pitfalls in the interpretation of spectroscopical TEM results.
机译：弹性和非弹性散射的复杂相互作用（适用于不同的近似水平）构成了对基于TEM的光谱方法的计算和解释的主要挑战。计算晶体上快速电子的非弹性散射截面的两种主要方法（基于吉冈方程的正向传播和互易波方法）建立在两个概念上不同的方案中-每个非弹性散射波函数的数值正向积分，得出了出口密度矩阵，以及使用弹性散射的初始状态和最终状态（双通道）计算非弹性散射矩阵元素。在这里，我们比较了这两种方法，并通过在多个激发态上利用解析积分方案，证明了后者在计算上比前者更具竞争力。此外，我们展示了如何包括在前向传播方法中被忽略的非弹性散射事件的完全非局部性，而在互易波方法中没有任何额外的计算成本。详细的仿真显示，在某些情况下，由于z局部近似而导致重大误差，因此在解释光谱TEM结果时会遇到一些陷阱。

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  • 来源
    《Physical review》 |2017年第24期|245121.1-245121.10|共10页
  • 作者

    Jan Rusz; Axel Lubk; Jakob Spiegelberg; Dmitry Tyutyunnikov;

  • 作者单位

    Department of Physics and Astronomy, Uppsala University, P.O. Box 516, 75120 Uppsala, Sweden;

    Leibniz Institute for Solid State and Materials Research, Helmholtzstraβe 20, 01069 Dresden, Germany;

    Department of Physics and Astronomy, Uppsala University, P.O. Box 516, 75120 Uppsala, Sweden;

    Department of Physics and Astronomy, Uppsala University, P.O. Box 516, 75120 Uppsala, Sweden;

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