Peer-reviewed veterinary case report
Bonding Effect of Partial Valence Band Depletion in Metallic [ZnSi] Layers of Li<sub>2</sub>[ZnSi] and a Comparison to "White Graphene" h-BN.
- Year:
- 2025
- Authors:
- Wagner FR et al.
- Affiliation:
- Max Planck Institute for Chemical Physics of Solids · Germany
Abstract
The compound Li<sub>2</sub>[ZnSi] is known to crystallize in the Li<sub>2</sub>CuAs structure type featuring graphite-like [ZnSi] layers separated by Li atoms, thus supporting the view of a Zintl phase (Li<sup>+</sup>)<sub>2</sub>[ZnSi]<sup>2-</sup>. The comparative band structure (PBE + <i>U</i> technique) and chemical bonding analysis with insulating h-BN using the electron localizability indicator ELI-D and the electron density reveal unexpected crystal structure-band structure effects. They lead to partial valence band depletion and the metallic conductivity of Li<sub>2</sub>[ZnSi]. As a result, the conventional polar diatomic bonds of h-BN become polar 4-atomic ones in Li<sub>2</sub>[ZnSi].
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Search related cases →Original publication: https://europepmc.org/article/MED/41024451