The unit cells of (a) G and (b)–(e) HG, FG, and ClG in the chair conformation. (e) The supercell (top and side views) for D-HG. More details of the 50 D-HG structures considered in this work are described in the supplementary information. 53
Phonon dispersions and PhDOS of (a) HG, (b) FG, and (c) ClG. The phonon branches are sorted according to the continuity of their eigenvectors.
Grüneissen constants (γ) of the phonons in (a) HG, (b) FG, and (c) ClG.
The temperature dependence of the vibrational (a) free energy (F), (b) internal energy (U), (c) entropy (S), and (d) heat capacity (C) for G, HG, FG, and ClG.
The temperature dependence of the (a) lattice constants (a) and (b) thermal-expansion constants (α) for G, HG, FG, and ClG. The reference lattice constants (a 0) are the DFT results.
The temperature dependence of the quasiharmonic and quasistatic bulk moduli (B(T) and B0(T)) for (a) G, (b) HG, (c) FG, and (d) ClG.
(a) The stress-tensor components of the 50 D-HGs, and (b) the variation of these components with lattice constant for the 33th and 44th D-HGs (the two lowest-energy structures).
The lattice constant (a 0), lengths of the X–C ( ) (X = H, F, or Cl) and C–C bonds ( ), and the magnitude of the and angles in G, HG, FG, and ClG obtained in this work. The distance and angle are in Å and degree, respectively.
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