Electronic states of the functional semiconducting silicides Mg 2 Si, BaSi 2 , and β -FeSi 2
Author:
- 28 November 2025
- journal article
- Published by IOP Publishing in Japanese Journal of Applied Physics
- Vol. 64 (12) , 128001
Abstract
The electronic states of Mg 2 Si, BaSi 2 , and β -FeSi 2 , considering chemical bonding, are analyzed based on the results of first-principles calculation of their density of states, crystal orbital bond indices, and Löwdin charges. Band gap ( E g ) formation depends on the material: In Mg 2 Si, the E g forms between the Si 3p and Mg 3s states; in BaSi 2 , the E g forms between the Si 3p–Si 3p bonding states and a combination of the Si 3p–Si 3p antibonding and Ba 5d and 6s states; and in β -FeSi 2 , the E g forms between the Fe 3d nonbonding and Si 3p–Fe 3d antibonding states.Keywords
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