mp-755403/Ba2Sc2O5/harm

Harmonic properties

../../_images/fig_bandos_pr3698.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4931.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3698.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23514.png

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

Summary

../../_images/fig_times6424.png

(a) Computation time