mp-4117/Li2Si2O5/harm

Harmonic properties

../../_images/fig_bandos_pr10334.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14277.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10334.png

(c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4172.png

(a) Grüneisen parameters

../../_images/fig_gruneisen4172.png

(b) Phonon dispersion with Grüneisen parameters

Force constants

../../_images/fig_fc210080.png

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

Summary

../../_images/fig_times17842.png

(a) Computation time