Ab Initio Engineering of Materials with Stacked Hexagonal Tin Frameworks

Overview

Journal Sci Rep

Specialty Science

Date 2016 Jul 9

PMID 27387140

Citations 1

Authors

Junping Shao

Clement Beaufils

Aleksey N Kolmogorov

Affiliations

Soon will be listed here.

Abstract

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, NaSn2, with a 3D stacking of flat hexagonal layers and examined a known compound, BaSn2, with buckled hexagonal layers. Our ab initio results illustrate that despite being an exception to the 8-electron rule, NaSn2 should form under pressures easily achievable in multi-anvil cells and remain (meta)stable under ambient conditions. Based on calculated Z2 invariants, the predicted NaSn2 may display topologically non-trivial behavior and the known BaSn2 could be a strong topological insulator.

Citing Articles

MAGUS: machine learning and graph theory assisted universal structure searcher.

Wang J, Gao H, Han Y, Ding C, Pan S, Wang Y Natl Sci Rev. 2023; 10(7):nwad128.

PMID: 37332628 PMC: 10275355. DOI: 10.1093/nsr/nwad128.

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