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Real space calculation of optical constants from optical to x-ray frequencies

机译:从光学频率到X射线频率的光学常数的真实空间计算

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摘要

We present a theory of linear optical constants based on the single-particle density operator and implemented in an extension of the real space multiple scattering code known as FEFF. This approach avoids the need to compute wave functions explicitly and yields efficient calculations for frequencies ranging from the IR to hard x-rays, which is applicable to arbitrary aperiodic systems. The approach is illustrated with calculations of optical properties and applications for several materials and compared with existing tabulations.
机译:我们提出了基于单粒子密度算子的线性光学常数理论,并在称为FEFF的实空间多重散射码的扩展中实现。这种方法避免了显式计算波函数的需要,并且可以对从IR到硬X射线的频率进行有效的计算,这适用于任意非周期性系统。通过计算几种材料的光学性能和应用来说明该方法,并与现有表格进行比较。

著录项

  • 来源
    《Physical review》 |2009年第15期|155110.1-155110.14|共14页
  • 作者单位

    Department of Physics, University of Washington, Seattle, Washington 98195, USA;

    Department of Physics, University of Washington, Seattle, Washington 98195, USA;

    Institute de Ingenieria y Tecnologia, Universidad Autonoma de Ciudad Juarez, Juarez 32310, Mexico;

    Department of Physics, University of Washington, Seattle, Washington 98195, USA;

    NASA Ames Research Center, Mail Stop 229-1, Moffett Field, California 94035, USA;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    theory, models, and numerical simulation; X-ray absorption spectra;

    机译:理论;模型和数值模拟;X射线吸收光谱;

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