An introduction to the calculation of valence EELS: Quantum mechanical methods for bulk solids

► A tutorial paper on calculations of valence EELS. ► An overview of the underlying theory. ► Details on how to run calculations with WIEN2k. ► An example application to Au and AuAl2. The low-loss region of the electron energy-loss spectrum, the valence EELS, provides information about the electroni...

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Bibliographic Details
Published in:Micron (Oxford, England : 1993) England : 1993), 2013-01, Vol.44, p.93-100
Main Author: Keast, V.J.
Format: Article
Language:English
Subjects:
color
Colors (materials)
Colour
Density functional theory
Dielectric function
Dielectrics
Electron energy loss spectroscopy
Electron energy loss spectroscopy (EELS)
gold
Mathematical analysis
Metal alloys
Optical properties
Quantum mechanics
Spectra
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Summary:► A tutorial paper on calculations of valence EELS. ► An overview of the underlying theory. ► Details on how to run calculations with WIEN2k. ► An example application to Au and AuAl2. The low-loss region of the electron energy-loss spectrum, the valence EELS, provides information about the electronic structure and optical properties of materials. For bulk materials the spectral intensity can be directly connected to the complex dielectric function. Ab initio quantum mechanical calculations have an important role to play in the interpretation of the fine spectral detail and how this can be connected to the material properties. This paper provides an overview of theoretical background to the calculation of valence EELS in bulk solids and gives specific details on how to run such calculations using the WIEN2k code. The comparison of Au and AuAl2 illustrates how in metals such calculations are successful in reproducing the main spectral details and can be used to understand the origin of the different colours of these two metals.
ISSN:0968-4328
1878-4291
DOI:10.1016/j.micron.2012.08.001