Superconducting Open-Framework Allotrope of Silicon at Ambient Pressure (original) (raw)

“…Only near the center of BZ, namely, λ → ∞, specific modes can get imaginary values, which is well known to be an artifact of the numerical calculations. Notably, the phonon dispersion curves calculated The Journal of Physical Chemistry C Article for Si 6 are in agreement with those calculated by Sung et al 28 The dimensionality is well recognized in the phonon dispersions: While in-plane atoms have significant dispersion for the k∥xy-plane, their dispersion is not high along the z axis. On the other hand, the optical modes, which are rather flat dispersion along Γ−M−K−Γ directions, attain high dispersion along the Γ−A direction, which is related with the metallic chain atoms along the z direction.…”