Kuzmin A, Evarestov R A
Institute of Solid State Physics, University of Latvia, Kengaraga Street 8, LV-1063 Riga, Latvia.
J Phys Condens Matter. 2009 Feb 4;21(5):055401. doi: 10.1088/0953-8984/21/5/055401. Epub 2009 Jan 12.
The quantum mechanics-molecular dynamics approach to the simulation of configuration-averaged EXAFS spectra is proposed, and its application is discussed for the example of the Ti K-edge EXAFS spectrum in cubic perovskite SrTiO(3). Proper use of ab initio quantum mechanics allows a number of empirical parameters, used in the molecular dynamics simulation, to be reduced, whereas the molecular dynamics allows us to account for temperature effects. All together, the approach provides a way of accounting for static and dynamic disorder in EXAFS signals from the coordination shells above the first one, where many-atom (multiple-scattering) effects are often important.
提出了用于模拟构型平均扩展X射线吸收精细结构（EXAFS）光谱的量子力学-分子动力学方法，并以立方钙钛矿SrTiO₃中Ti K边EXAFS光谱为例讨论了其应用。正确使用从头算量子力学可以减少分子动力学模拟中使用的一些经验参数，而分子动力学使我们能够考虑温度效应。总之，该方法提供了一种考虑来自第一个配位壳层以上配位壳层的EXAFS信号中的静态和动态无序的方法，在这些壳层中多原子（多重散射）效应通常很重要。
