mp-1047356/TaF5/harm

Harmonic properties

../../_images/fig_bandos_pr17085.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21452.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo17084.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216637.png

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

Summary

../../_images/fig_times27857.png

(a) Computation time