Electronic structure of Mg2Si by combining electron diffraction and first-principles calculations

Valset, K.Flage-Larsen, E.Stadelmann, P.Tafto, J.2012-04-052012-04-052012-04-05201210.1016/j.actamat.2011.11.006https://infoscience.epfl.ch/handle/20.500.14299/79239WOS:000301157900019We 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.Convergent beam electron diffraction (CBED)SemiconductorElectronic structureDensity functionalAugmented-Wave MethodElastic PropertiesAb-InitioDensityElectronic structure of Mg2Si by combining electron diffraction and first-principles calculationstext::journal::journal article::research article