mp-16995/Sm3Si6N11/harm

Harmonic properties

../../_images/fig_bandos_pr14150.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18544.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14150.png

(c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6009.png

(a) Grüneisen parameters

../../_images/fig_gruneisen6009.png

(b) Phonon dispersion with Grüneisen parameters

Force constants

../../_images/fig_fc213778.png

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

Summary

../../_images/fig_times23662.png

(a) Computation time