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

TY - JOUR

T1 - Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials

T2 - CASTEP implementation

AU - Milman, V.

AU - Refson, K.

AU - Clark, S. J.

AU - Pickard, C. J.

AU - Yates, J. R.

AU - Gao, S. -P.

AU - Hasnip, P. J.

AU - Probert, M. I. J.

AU - Perlov, A.

AU - Segall, M. D.

PY - 2010/8/30

Y1 - 2010/8/30

N2 - 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.

AB - 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.

KW - Density functional theory

KW - Electron energy loss spectroscopy

KW - Raman spectroscopy

KW - Nonlinear optical materials

KW - SOLID-STATE NMR

KW - DENSITY-FUNCTIONAL THEORY

KW - WALLED CARBON NANOTUBES

KW - GENERALIZED-GRADIENT APPROXIMATION

KW - 1ST PRINCIPLES CALCULATIONS

KW - INITIO MOLECULAR-DYNAMICS

KW - PERIODIC STRUCTURE MODELS

KW - TOTAL-ENERGY CALCULATIONS

KW - SODIUM NITRATE CRYSTAL

KW - AB-INITIO

UR - http://www.scopus.com/inward/record.url?scp=77954656694&partnerID=8YFLogxK

U2 - 10.1016/j.theochem.2009.12.040

DO - 10.1016/j.theochem.2009.12.040

M3 - Article

SN - 0166-1280

VL - 954

SP - 22

EP - 35

JO - JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

JF - JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

IS - 1-3

ER -