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Hexagonal supertetrahedral gallium - a cluster-based three-dimensional topological metal

At a Glance

Section titled ā€œAt a Glanceā€
MetadataDetails
Publication Date2025-08-21
JournalMaterials Today Quantum
AuthorsYan Song, Ting Zhang, Weizhen Meng, Jing Wang, Ying Liu

Abstract

Section titled ā€œAbstractā€

Two novel three-dimensional allotropes, designated as hexagonal supertetrahedral aluminum and gallium (h-Al/h-Ga), are proposed based on a hexagonal diamond structure and share the same space group symmetry (P63/mmc) as hexagonal diamond. First-principles calculations demonstrate their structural stability and superior mechanical properties. Notably, these allotropes exhibit distinct electronic characteristics: h-Al behaves as a narrow-bandgap semiconductor, while h-Ga manifests as a topological semimetal with multiple band crossings. We systematically investigate the topological characteristics of h-Ga, which hosts three distinct classes of topological states: triple point, nodal line, and nodal surface, with associated Fermi arcs and drumhead-like surface states. Furthermore, the inclusion of spin-orbit coupling lifts all topological degeneracies, driving a phase transition to a Dirac semimetal. Our findings not only contribute to the expansion of the supertetrahedral materials family but also underscore hexagonal supertetrahedral lattices as a robust and versatile platform for the discovery of diverse topological phases.

Tech Support

Section titled ā€œTech Supportā€

Original Source

Section titled ā€œOriginal Sourceā€

References

Section titled ā€œReferencesā€
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