BaSn2 : A wide-gap strong topological insulator

Young, Steve M.; Manni, S.; Shao, Junping; Canfield, Paul C.; Kolmogorov, Aleksey N.

doi:10.1103/PhysRevB.95.085116

Title: ${BaSn}_{2}$ : A wide-gap strong topological insulator

Journal Article · Wed Feb 15 00:00:00 EST 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.95.085116· OSTI ID:1355405

Young, Steve M. ^[1]; Manni, S. ^[2]; Shao, Junping ^[3]; Canfield, Paul C. ^[4]; Kolmogorov, Aleksey N. ^[3]

United States Naval Research Lab., Washington, DC (United States). Center for Computational Materials Science
Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Binghamton Univ., NY (United States). Dept. of Physics, Applied Physics and Astronomy
Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy

BaSn₂ has been shown to form as layers of buckled stanene intercalated by barium ions. However, despite an apparently straightforward synthesis and significant interest in stanene as a topological material, BaSn₂ has been left largely unexplored, and has only recently been recognized as a potential topological insulator. Belonging to neither the lead nor bismuth chalcogenide families, it would represent a unique manifestation of the topological insulating phase. Here in this paper, we present a detailed investigation of BaSn₂, using both ab initio and experimental methods. First-principles calculations demonstrate that this overlooked material is indeed a strong, wide-gap topological insulator with a bulk band gap of 200 meV. We characterize the surface state dependence on termination chemistry, providing guidance for experimental efforts to measure and manipulate its topological properties. Additionally, through ab initio modeling and synthesis experiments, we explore the stability and accessibility of this phase, revealing a complicated phase diagram that indicates a challenging path to obtaining single crystals.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Research Council; National Science Foundation (NSF); Gordon and Betty Moore Foundation

Grant/Contract Number:: DMR-1410514; AC02-07CH11358; GBMF4411

OSTI ID:: 1355405

Alternate ID(s):: OSTI ID: 1344010

Report Number(s):: IS-J-9259; PRBMDO; TRN: US1702603

Journal Information:: Physical Review B, Vol. 95, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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