mp-12365-2/KThCuS3/harm

Harmonic properties

../../_images/fig_bandos_pr15614.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20021.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15613.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215209.png

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

Summary

../../_images/fig_times25782.png

(a) Computation time