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Interference of the Bloch phase and stacking geometry in layered materials | | Ryosuke Akashi
; Yo Iida
; Kohei Yamamoto
; Kanako Yoshizawa
; | | Date: |
17 May 2016 | | Abstract: | Every electronic one-body wavefunction of the eigenstate in the periodic
system is factorized into the cell-periodic function and plane wave. We address
effects of the latter factor on the hybridization between the states, which is
in principle dependent only on the lattice structure. A particular focus is on
layered material, where the Bloch states for the isolated layers are
characterized by the two-dimensional crystal wavenumber k. We establish a
concept of stacking-adapted interference manifold (SAIM) for the
two-dimensional Brillouin zone: When any identical layers are stacked with a
parallel shift, the interlayer hybridization is always suppressed for a certain
set of k vectors determined only by the stacking geometry. We demonstrate the
usefulness of this concept with first-principles calculations for boron
nitride, transition-metal dichalcogenide and graphene. We also apply the
interference manifold to general three-dimensional crystals to derive special
k-point paths, along which the Bloch-phase interference strongly suppresses the
band dispersion. We derive a complete set of the maps of such k for all the
nets and Bravais lattices, building a basis for understanding the electronic
dynamics in periodic structures. | | Source: | arXiv, 1605.5312 | | Services: | Forum | Review | PDF | Favorites | |
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