mp-571324/CNCl/harm

Harmonic properties

../../_images/fig_bandos_pr6929.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9921.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6929.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26708.png

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

Summary

../../_images/fig_times12427.png

(a) Computation time