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Title: BaSn 2 : A wide-gap strong topological insulator

BaSn 2 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, BaSn 2 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 BaSn 2, 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.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [3]
  1. United States Naval Research Lab., Washington, DC (United States). Center for Computational Materials Science
  2. Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  3. Binghamton Univ., NY (United States). Dept. of Physics, Applied Physics and Astronomy
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Publication Date:
Report Number(s):
IS-J-9259
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1702603
Grant/Contract Number:
DMR-1410514; AC02-07CH11358; GBMF4411
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 8; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Research Council; National Science Foundation (NSF); Gordon and Betty Moore Foundation
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1355405
Alternate Identifier(s):
OSTI ID: 1344010