mp-559871/AlF3/harm

Harmonic properties

../../_images/fig_bandos_pr7693.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10806.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7693.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27456.png

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

Summary

../../_images/fig_times13590.png

(a) Computation time