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research article

Practical aspects of running the WIEN2k code for electron spectroscopy

Hébert, C.  
2007
Micron

The Wien2k code is widely used for the calculation of electron energy loss spectra. Low loss spectra can be calculated with the OPTIC package while core loss spectra are calculated with the TELNES program. A new version, TELNES.2, takes into account the effects of relativity for anisotropic materials. In this paper we discuss the effects of different parameters used for the self-consistent calculation of the electron density on the obtained spectra. We give an overview of possibilities for the calculation of complicated systems requiring a super-cell, like defects or disordered systems. We discuss the problem of the core hole and of the calculation of orientation-sensitive spectra and give an overview of results already published.

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Type
research article
DOI
10.1016/j.micron.2006.03.010
Author(s)
Hébert, C.  
Date Issued

2007

Published in
Micron
Volume

38

Issue

1

Start page

12

End page

28

Subjects

Ab initio

•

Core hole

•

DFT

•

EELS

•

ELNES

•

Fine structures

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
LSME  
Available on Infoscience
February 17, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/35383
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