mp-734430/SeO3/harm

Harmonic properties

../../_images/fig_bandos_pr4097.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5521.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4097.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23910.png

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

Summary

../../_images/fig_times7136.png

(a) Computation time