Probing the wavefunction of the surface states in Bi2Se3 topological insulator: a realistic tight-binding approach

  title={Probing the wavefunction of the surface states in Bi2Se3 topological insulator: a realistic tight-binding approach},
  author={Anna Pertsova and Carlo Maria Canali},
  journal={New Journal of Physics},
We present results of a microscopic tight-binding modeling of Bi 2 ?> Se 3 ?> three-dimensional topological insulator using a sp 3 ?> Slater–Koster Hamiltonian, with parameters calculated from density functional theory. Based on the calculated atomic- and orbital-projections of the wavefunctions associated with valence- and conduction-band states at the center of the Brillouin zone, we propose a real-space description of band inversion for both bulk and a slab of finite thickness. A systematic… 

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