Relativistic k.p Hamiltonians for centrosymmetric topological insulators from ab initio wave functions
| Autor: | Nechaev, I. A., Krasovskii, E. E. |
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| Rok vydání: | 2016 |
| Předmět: | |
| Zdroj: | Phys. Rev. B 94, 201410 (2016) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevB.94.201410 |
| Popis: | We present a method to microscopically derive a small-size k$\cdot$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 $\mathbb{Z}_2$ topological invariant. We consider bulk crystals and thin films of Bi$_{2}$Se$_{3}$, Bi$_{2}$Te$_{3}$, and Sb$_{2}$Te$_{3}$. It turns out that the effective continuous k$\cdot$p models with open boundary conditions often incorrectly predict the topological character of thin films. Comment: 6 pages, 4 figures, 1 table |
| Databáze: | arXiv |
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