Phonon properties, thermal expansion, and thermomechanics of silicene and germanene

@article{Huang2015PhononPT,
  title={Phonon properties, thermal expansion, and thermomechanics of silicene and germanene},
  author={Liang-Feng Huang and P L Gong and Zhi Zeng},
  journal={Physical Review B},
  year={2015},
  volume={91},
  pages={205433}
}
We report a hierarchical first-principles investigation on the entangled effects of lattice dimensionality and bond characteristics in the lattice dynamics of silicene and germanene. It is found that bond bending (stretching) negatively (positively) contributes to Gr\"uneisen constant $\ensuremath{\gamma}$, which results in the negative acoustic (positive optical) $\ensuremath{\gamma}$. The layer thickening (bond weakening) caused by chemical functionalization tends to increase (decrease) the… Expand

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