Published May 23, 2025 | Version v1
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Tight-binding calculation files of modulated Dirac bands and integer hopping ratios in a honeycomb lattice of phenalenyl-tessellation molecules

  • 1. Research and Development Directorate, Japan Aerospace Exploration Agency, Tsukuba, Ibaraki 305-8505, Japan
  • 2. Graduate School of Science, University of Hyogo, Kamigori, Hyogo 678-1297, Japan

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Description

The dataset uploaded here records atomic positions, lattices vectors and Python scripts for tight-binding calculations related to the paper entitled "Modulated Dirac bands and integer hopping ratios in a honeycomb lattice of phenalenyl-tessellation molecules." In a family of nanographene called phenalenyl-tessellation molecules (PTMs), two types of zero modes appear: one is uniformly extended over the entire molecule and the other is localized around vacancies. Therefore, it is expected that energy bands reflecting the properties of these two types of zero modes will appear in a honeycomb PTM (H-PTM). In this study, we show that modulated energy gap and the Fermi velocity of Dirac bands appear in H-PTMs and that the effective two-site model has positive integer hopping ratios based on the uniformly extended zero mode and the number of connections between PTMs. Furthermore, we find that the localized zero modes around vacancies can coexist with the modulated Dirac bands. The tight-binding calculations confirm that modulated Dirac bands with integer hopping ratios and coexisting localized zero modes that are consistent with analytical solutions for H-PTMs.

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md5:2d8bfafa1cff37695daad835a6099825
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References

Journal reference (Paper in which the method is described)
N. Morishita, K. Komatsu, M. Kitatani, K. Kusakabe, Physical Review B (2025), doi: 10.1103/w97p-v75v