mp-555023/KCa4B3O9/harm

Harmonic properties

../../_images/fig_bandos_pr8820.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo8820.png

(b) Thermodynamic properties

Force constants

../../_images/fig_fc28581.png

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

Summary

../../_images/fig_times15465.png

(a) Computation time