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C. Hébert:
"Practical aspects of running the WIEN2k code for electron spectroscopy";
Micron, 38 (2007), 1; 12 - 28.

Practical aspects of running the WIEN2k code for electron spectroscopy

C. Hébert a,

a Institut für Festkörperphysik, Technische Universität Wien, A-1040 Wien, Austria

Available online 19 April 2006.

Abstract

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.

Keywords: DFT; ELNES; EELS; Fine structures; Ab initio; Core hole

DFT; ELNES; EELS; Fine structures; Ab initio; Core hole

http://dx.doi.org/10.1016/j.micron.2006.03.010