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Anionic Character of the Conduction Band of Sodium Chloride

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arxiv 2310.14070 v1 pith:4WZ7K6GU submitted 2023-10-21 cond-mat.mtrl-sci cond-mat.mes-hall

Christopher C. Leon , Abhishek Grewal , Klaus Kuhnke , Klaus Kern , Olle Gunnarsson This is my paper · ORCID
classification cond-mat.mtrl-scicond-mat.mes-hall
keywords bandalkaliconductionlocatedatomatomscompoundshalogen
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abstract

The alkali halides are ionic compounds. Each alkali atom donates an electron to a halogen atom, leading to ions with full shells. The valence band is mainly located on halogen atoms, while, in a traditional picture, the conduction band is mainly located on alkali atoms. Scanning tunnelling microscopy of NaCl at 4 K actually shows that the conduction band is located on Cl$^-$ because the strong Madelung potential reverses the order of the Na$^+$ 3s and Cl$^-$ 4s levels. We verify this reversal is true for both atomically thin and bulk NaCl, and discuss implications for II-VI and I-VII compounds.

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