mp-571313/HfSe2Cl12/harm

Harmonic properties

../../_images/fig_bandos_pr6927.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9919.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6927.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26706.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times12425.png

(a) Computation time