Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416656 | Journal of Molecular Structure: THEOCHEM | 2010 | 14 Pages |
Abstract
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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
V. Milman, K. Refson, S.J. Clark, C.J. Pickard, J.R. Yates, S.-P. Gao, P.J. Hasnip, M.I.J. Probert, A. Perlov, M.D. Segall,