Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
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DOI：
10.1016/j.theochem.2009.12.040
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发表时间：
2010-08-30
影响因子：
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通讯作者：
Segall, M. D.
中科院分区：
文献类型：
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作者：
Milman, V.;Refson, K.;Segall, M. D.
密度泛函理论可以用来解释和预测固体材料的光谱性质。相关的计算解通常在不同的DFT代码中可用，因此很难使用一致的方法来分析给定材料的各种光谱特征。我们回顾了旨在在一个DFT包CASTEP中提供一系列分析工具的最新发展。涵盖的应用包括芯级电致发光、固态核磁共振、光学性质、红外和拉曼光谱。我们还给出了NbO和Nb2O5的EELS分析结果，这些结果显示了第一个发表的来自d态的CASTEP谱的例子。讨论了对一组小分子计算的拉曼活度和这种计算的收敛要求。(C)2010爱思唯尔B.V.保留所有权利。
Density functional theory can be used to interpret and predict spectroscopic properties of solid-state materials. The relevant computational solutions are usually available in disparate DFT codes, so that it is difficult to use a consistent approach for analyzing various spectroscopic features of a given material. We review the latest developments that are aimed to provide a collection of analytical tools within one DFT package, CASTEP. The applications covered include core-level EELS, solid-state NMR, optical properties, IR and Raman spectroscopy. We present also results of the EELS analysis of NbO and Nb2O5 that show the first published example of CASTEP spectra from d-states. Raman activities calculated for a test set of small molecules and the convergence requirements for such calculations are discussed. (C) 2010 Elsevier B.V. All rights reserved.