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

Title: An introduction to the calculation of valence EELS: quantum mechanical methods for bulk solids
Creator: Keast, V. J.
Relation: Micron Vol. 44, p. 93-100
Publisher Link: http://dx.doi.org/10.1016/j.micron.2012.08.001
Publisher: Pergamon Press
Resource Type: journal article
Date: 2013
Description: 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.
Subject: electron energy loss spectroscopy; EELS; density functional theory; dielectric function; metal alloys
Identifier: http://hdl.handle.net/1959.13/1296878
Identifier: uon:19315
Identifier: ISSN:0968-4328
Language: eng
Reviewed

		Thumbnail	File	Description	Size	Format