mp-556845/CIF3/harm

Harmonic properties

../../_images/fig_bandos_pr8309.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11688.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8309.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28071.png

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

Summary

../../_images/fig_times14603.png

(a) Computation time