Shirley Eric L, Woicik Joseph C
Sensor Science Division, Physical Measurement Laboratory, NIST, Gaithersburg, MD, 20899, USA.
Materials Measurement Science Division, Material Measurement Laboratory, NIST, Gaithersburg, MD, 20899, USA.
Radiat Phys Chem Oxf Engl 1993. 2024 Jul;2220(111709). doi: 10.1016/j.radphyschem.2024.111709.
We present a method to incorporate Debye-Waller effects on core-excitation spectra within frameworks other than real-space, multiple-scattering formulations. The method draws ideas used in multiple-scattering theory to realize effects of variations in interatomic distances, and the method accomplishes this without benefit of the atom-by-atom nature in which multiple-scattering calculations are formulated. We test the method in four metals and one semiconductor over a range of temperatures and compare all theoretical results to experiment. The method is agnostic regarding the source of interatomic distance information, and it should be applicable to a wide range of systems, including systems without crystalline periodicity.
我们提出了一种方法，用于在实空间、多重散射公式之外的框架内纳入德拜-瓦勒效应到芯激发光谱中。该方法借鉴了多重散射理论中用于实现原子间距离变化效应的思想，并且该方法在没有多重散射计算所采用的逐个原子性质的情况下实现了这一点。我们在一系列温度下对四种金属和一种半导体测试了该方法，并将所有理论结果与实验进行比较。该方法对于原子间距离信息的来源不做区分，并且应该适用于广泛的系统，包括没有晶体周期性的系统。
