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Ab initio engineering of materials with stacked hexagonal tin frameworks

The group-IV tin has been hypothesized to possess intriguing electronic properties in an atom-thick hexagonal form. An attractive pathway of producing sizable 2D crystallites of tin is based on deintercalation of bulk compounds with suitable tin frameworks. Here, we have identified a new synthesizab...

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Detalles Bibliográficos
Autores principales: Shao, Junping, Beaufils, Clément, Kolmogorov, Aleksey N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4937409/
https://www.ncbi.nlm.nih.gov/pubmed/27387140
http://dx.doi.org/10.1038/srep28369
Descripción
Sumario:The group-IV tin has been hypothesized to possess intriguing electronic properties in an atom-thick hexagonal form. An attractive pathway of producing sizable 2D crystallites of tin is based on deintercalation of bulk compounds with suitable tin frameworks. Here, we have identified a new synthesizable metal distannide, NaSn(2), with a 3D stacking of flat hexagonal layers and examined a known compound, BaSn(2), with buckled hexagonal layers. Our ab initio results illustrate that despite being an exception to the 8-electron rule, NaSn(2) should form under pressures easily achievable in multi-anvil cells and remain (meta)stable under ambient conditions. Based on calculated Z(2) invariants, the predicted NaSn(2) may display topologically non-trivial behavior and the known BaSn(2) could be a strong topological insulator.