Multiple-scattering x-ray-absorption fine-structure Debye-Waller factor calculations
Multiple-scattering x-ray-absorption fine-structure Debye-Waller factor calculations
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DOI：
10.1103/physrevb.59.948
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发表时间：
1999-01-01
影响因子：
3.7
通讯作者：
Rehr, JJ
中科院分区：
文献类型：
--
作者：
Poiarkova, AV;Rehr, JJ
本文介绍了一种有效的局部运动方程方法，用于计算非周期系统中多次散射X射线吸收精细结构德拜-沃勒因子的均方半程长度涨落σ(J)(2)。在给定几个局部力常数的情况下，该方法在几个振动周期内通过投影的振型密度或通过位移-位移关联函数实时地产生sigma(J)(2)。计算与系统大小成线性关系，不依赖于任何对称性考虑。给出了晶态铜、锗和四咪唑锌的应用实例。[S0163-1829(99)12601-8]。
An efficient local equation-of-motion method is introduced for calculations of the mean-square half-pathlength fluctuations sigma(j)(2) in multiple-scattering x-ray-absorption fine-structure Debye-Waller factors in aperiodic systems. Given a few local force constants, the method yields sigma(j)(2) via projected densities of modes or via the displacement-displacement correlation function in real time, over a few vibration cycles. The calculation scales linearly with the system size and does not rely on any symmetry considerations. Sample applications are presented for crystalline Cu and Ge, and zinc tetraimidazole. [S0163-1829(99)12601-8].