First-principles Electronic Structure Calculation of Topological Insulator Bi2Te3  

Authors

  • Taivansaikhan P. Department of Physics and Energy Harvest-Storage Research Center, University of Ulsan
  • Tsogbadrakh N. Физикийн тэнхим, МУИС
  • Hong S.C. Department of Physics and Energy Harvest-Storage Research Center, University of Ulsan

DOI:

https://doi.org/10.22353/physics.v17i362.683

Keywords:

Bi2Te3, First-principles, Spin-orbit coupling,, Time reversal symmetry, Band structure, Density of states

Abstract

Bismuth telluride (Bi2Te3) attracts much attention as a topological insulator. Using the first-principles density-functional
calculations based on generalized gradient approximation, the structural and electronic properties of Bi2Te3 have been done
with and without spin-orbit coupling (SOC). Total energy calculations showed that the optimized lattice parameters are a= b=
4.44 Å and c= 32.20 Å, in consistent with an experiment. Bi2Te3 is calculated to be an insulating with band gap of 0.5 eV
from the density of states without SOC. Finally, we found that the effect of SOC is a crucial to determine the experimentally
observed very narrow band gap of 0.15 eV.

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Published

2022-03-13

How to Cite

P., T., N., T., & S.C., H. (2022). First-principles Electronic Structure Calculation of Topological Insulator Bi2Te3  . Scientific Transaction of the National University of Mongolia. Physics, 17(362), 38–40. https://doi.org/10.22353/physics.v17i362.683

Issue

Vol. 17 No. 362 (2012): Физик

Section

Research article

License

Copyright (c) 2022 Физик сэтгүүл

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