<i>Ab initio </i>study of surface states in Bi<sub>4</sub>Te<sub>3</sub>

ORAL

Abstract

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 Bi2Te3 layers. Recent experimental results indicate the presence of unusual surface states in this material and our calculations show that Bi4Te3 possesses topological surface states. In this work, we perform ab initio density functional theory calculations of bulk and slab geometries to further investigate the surface states of Bi4Te3. We additionally study the effects of charge transfer at the surface using tight binding calculations.

*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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Presenters

  • Omar Ashour

    • University of California, Berkeley

Authors

  • Omar Ashour

    • University of California, Berkeley

  • Steven G Louie

    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • UC Berkeley & Lawrence Berkeley National Laboratory
    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory
    • Department of physics, University of California at Berkeley, Berkeley, California

  • Zhenglu Li

    • Department of Physics, University of California, Berkeley
    • UC Berkeley & Lawrence Berkeley National Laboratory
    • University of California at Berkeley, and Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • Lawrence Berkeley National Laboratory and University of California at Berkeley
    • Department of physics, University of California at Berkeley, Berkeley, California