Core-level spectroscopy calculation and the plane wave pseudopotential method
- 10 February 2009
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 21 (10), 104203
- https://doi.org/10.1088/0953-8984/21/10/104203
Abstract
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.This publication has 39 references indexed in Scilit:
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