mp-12365/KThCuS3/harm

Equation of state

../../_images/fig_bm7626.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15613.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20020.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15612.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215208.png

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

Summary

../../_images/fig_times25781.png

(a) Computation time