Ab initio study of surface states in Bi4Te3

Omar Ashour
(Department of Physics, University of California, Berkeley, Berkeley, California 94720, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, C)

Authors:

Omar Ashour
(Department of Physics, University of California, Berkeley, Berkeley, California 94720, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, C)

Zhenglu Li
(Department of Physics, University of California, Berkeley, Berkeley, California 94720, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, C)

Steven Louie
(Department of Physics, University of California, Berkeley, Berkeley, California 94720, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, C)

The crystal structure of the layered material Bi₄Te₃, a member of the adaptive series of crystals (Bi₂)_m(Bi₂Te₃)_n, forms a superlattice of alternating Bi₂ and Bi₂Te₃layers. Given the topological properties of its individual constituents, Bi₄Te₃ is expected to be a topological insulator or semimetal. Recent experimental results indicate the presence of unusual surface states in this material. In this work, we perform ab initio density functional theory calculations of bulk and slab geometries to investigate the surface states of Bi₄Te₃.

*This work was supported by the Theory of Materials Program at the Lawrence Berkeley National Laboratory funded by the U.S. Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-05CH11231, and by the National Science Foundation. Computational resources were provided by NERSC and XSEDE.

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Bulletin of the American Physical Society

APS March Meeting 2020

Volume 65, Number 1

Monday–Friday, March 2–6, 2020; Denver, Colorado

Session U64: Topological Materials: Majoranas and Non-Conventional Topological States

Abstract: U64.00003 : Ab initio study of surface states in Bi4Te3*

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Abstract: U64.00003 : Ab initio study of surface states in Bi₄Te₃*