Electronic structure and chemical bonding in semiconducting 3d transition-metal silicides CrSi2, Mn4Si7, and β-FeSi2

Motoharu Imai; Masao Arai

doi:10.35848/1347-4065/ade487

ジャーナル論文 Electronic structure and chemical bonding in semiconducting 3d transition-metal silicides CrSi₂, Mn₄Si₇, and β-FeSi₂

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Motoharu Imai, Masao Arai. Electronic structure and chemical bonding in semiconducting 3d transition-metal silicides CrSi₂, Mn₄Si₇, and β-FeSi₂. Japanese Journal of Applied Physics. 2025, 64 (6), 061003. https://doi.org/10.35848/1347-4065/ade487

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(abstract)

The electronic properties and chemical bonding of semiconducting 3d transition-metal (TM) silicides—CrSi2, Mn4Si7, and β-FeSi2—were investigated using first-principles calculations. The density of states (DOS), orbital-projected DOS, and crystal orbital bond indices (COBIs) revealed that the electronic states of these silicides consisted of Si 3s states, bonding states of Si 3p and TM 3d orbitals, nonbonding states of TM 3d orbitals, antibonding states of Si 3p and TM 3d orbitals, and a bandgap (Eg) formed between the TM 3d nonbonding states and Si 3p-TM 3d antibonding states. The Löwdin charges and integrated COBI values indicate small charge transfer between the TM and Si atoms and suggest that the TM–Si interaction has a delocalized nature, similar to metallic bonding. Additionally, the Eg calculated using the generalized gradient approximation is comparable to the Eg determined experimentally for these silicides.

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Creative Commons BY-NC-ND Attribution-NonCommercial-NoDerivs 4.0 International

This is the Accepted Manuscript version of an article accepted for publication in Japanese Journal of Applied Physics. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.35848/1347-4065/ade487.