mp-15599/K2Ca2S3O12/harm

Harmonic properties

../../_images/fig_bandos_pr14301.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18702.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14301.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213929.png

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

Summary

../../_images/fig_times23882.png

(a) Computation time