Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

By V. Milman, K. Refson, S. Clark, Chris J. Pickard, Jonathan R. Yates, Shang‐Peng Gao, P. Hasnip, Matt Probert, A. Perlov, Matthew D. Segall. 2010

282 citations recorded by the source corpus.

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.

Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/96cfe2d803497bbfacc8b27d4b86b89a76c0e2ca