Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 954, Issue 1-3, Pages 22-35Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.theochem.2009.12.040
Keywords
Density functional theory; Electron energy loss spectroscopy; Raman spectroscopy; Nonlinear optical materials
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Funding
- EPSRC [EP/F036884/1, EP/F037481/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F037481/1, EP/F036884/1] Funding Source: researchfish
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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.
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