mp-728123/KVH2SO7/harm

Harmonic properties

../../_images/fig_bandos_pr4218.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5823.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4218.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24031.png

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

Summary

../../_images/fig_times7454.png

(a) Computation time