Relativistic k.p Hamiltonians for centrosymmetric topological insulators from ab initio wave functions

2016/07/21 by I. A. Nechaev, E. E. Krasovskii · 1 citation
Physics and Astronomy · #cond-mat.mes-hall #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.94.201410

published as Phys. Rev. B 94, 201410 (2016) · 6 pages, 4 figures, 1 table

arxiv created 2016/07/21 · arxiv updated 2016/12/07

Abstract

We present a method to microscopically derive a small-size k⋅p Hamiltonian in a Hilbert space spanned by physically chosen ab initio spinor wave functions. Without imposing any complementary symmetry constraints, our formalism equally treats three- and two-dimensional systems and simultaneously yields the Hamiltonian parameters and the true ℤ₂ topological invariant. We consider bulk crystals and thin films of Bi₂Se₃, Bi₂Te₃, and Sb₂Te₃. It turns out that the effective continuous k⋅p models with open boundary conditions often incorrectly predict the topological character of thin films.

Cited by

• Plasmon manipulation by exchange magnetic field in two-dimensional spin-orbit coupled electronic systems: A higher-order relativistic k.p study