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Core-level spectroscopy calculation and the plane wave pseudopotential method

Shang-Peng Gao1, Chris J Pickard2, Alexander Perlov3 and Victor Milman3

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A plane wave based method for the calculation of core-level spectra is presented. We provide details of the implementation of the method in the pseudopotential density functional code CASTEP, including technical issues concerning the calculations, and discuss the applicability and accuracy of the method. A number of examples are provided for comparing the results to both experiment and other density functional theory techniques.


PACS

71.15.Dx Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)

78.70.Dm X-ray absorption spectra

79.20.Uv Electron energy loss spectroscopy

71.15.Ap Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)

78.70.En X-ray emission spectra and fluorescence

Subjects

Condensed matter: electrical, magnetic and optical

Dates

Issue 10 (11 March 2009)

Received 15 September 2008, in final form 14 October 2008

Published 10 February 2009



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