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

被引：272

作者：

Milman, V. ^{[1
]}

Refson, K. ^{[2
]}

Clark, S. J. ^{[3
]}

Pickard, C. J. ^{[4
]}

Yates, J. R. ^{[5
]}

Gao, S. -P. ^{[6
]}

Hasnip, P. J. ^{[7
]}

Probert, M. I. J. ^{[7
]}

Perlov, A. ^{[1
]}

Segall, M. D. ^{[8
]}

机构：

[1] Accelrys, Cambridge CB4 0WN, England

[2] Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England

[3] Univ Durham, Dept Phys, Durham DH1 3LE, England

[4] UCL, Dept Phys & Astron, London WC1E 6BT, England

[5] Univ Oxford, Dept Mat, Oxford OX1 3PH, England

[6] Fudan Univ, Dept Mat Sci, Shanghai 200433, Peoples R China

[7] Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England

[8] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 954卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

Density functional theory; Electron energy loss spectroscopy; Raman spectroscopy; Nonlinear optical materials; SOLID-STATE NMR; DENSITY-FUNCTIONAL THEORY; WALLED CARBON NANOTUBES; GENERALIZED-GRADIENT APPROXIMATION; 1ST PRINCIPLES CALCULATIONS; INITIO MOLECULAR-DYNAMICS; PERIODIC STRUCTURE MODELS; TOTAL-ENERGY CALCULATIONS; SODIUM NITRATE CRYSTAL; AB-INITIO;

D O I：

10.1016/j.theochem.2009.12.040

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：22 / 35

页数：14

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