mp-18837-2/KScMo2O8/harm

Harmonic properties

../../_images/fig_bandos_pr13624.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17981.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13624.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213252.png

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

Summary

../../_images/fig_times22883.png

(a) Computation time