mp-25469/AlCl3/harm

Harmonic properties

../../_images/fig_bandos_pr12218.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16362.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12218.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211917.png

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

Summary

../../_images/fig_times20720.png

(a) Computation time