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research article
Electronic structure of Mg2Si by combining electron diffraction and first-principles calculations
2012
We have used accurate convergent beam electron diffraction to determine the structure factors of the reflections most sensitive to the valence-electron distribution in Mg2Si. The experimental values agree well with calculations of the structure factors based on density functional theory. Based on the experimentally scrutinized electron structure calculations we show that this promising thermoelectric material is highly ionic, arriving at the charge Mg21.45+Si2.9-. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
Type
research article
Web of Science ID
WOS:000301157900019
Authors
Publication date
2012
Published in
Volume
60
Start page
972
End page
976
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
April 5, 2012
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