mp-27519-2/SeO3/harm

Harmonic properties

../../_images/fig_bandos_pr12125.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16223.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12125.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211826.png

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

Summary

../../_images/fig_times20548.png

(a) Computation time