mp-558489/Ca6Hf19O44/harm

Harmonic properties

../../_images/fig_bandos_pr8031.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo8031.png

(b) Thermodynamic properties

Force constants

../../_images/fig_fc27793.png

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

Summary

../../_images/fig_times14155.png

(a) Computation time