mp-570045/Sm3SiCuSe7/harm

Harmonic properties

../../_images/fig_bandos_pr7088.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10065.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7088.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26862.png

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

Summary

../../_images/fig_times12643.png

(a) Computation time