title: Ab initio engineering of materials with stacked hexagonal tin frameworks.
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.
authors.affiliation: Department of Physics, Applied Physics and Astronomy, Binghamton University, State University of New York, Binghamton, New York 13902-6000, USA.
authors.forename: Junping
authors.initials: J
authors.lastname: Shao
authors.affiliation: Department of Physics, Applied Physics and Astronomy, Binghamton University, State University of New York, Binghamton, New York 13902-6000, USA.
authors.forename: Clément
authors.initials: C
authors.lastname: Beaufils
authors.affiliation: Department of Physics, Applied Physics and Astronomy, Binghamton University, State University of New York, Binghamton, New York 13902-6000, USA.
authors.forename: Aleksey N
authors.initials: AN
authors.lastname: Kolmogorov