mp-5012-2/Li2SiO3/harm

Equation of state

../../_images/fig_bm5127.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10227.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14168.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10227.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29978.png

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

Summary

../../_images/fig_times17690.png

(a) Computation time