mp-556544-2/LiAlSiO4/harm

Equation of state

../../_images/fig_bm4331.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8554.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12024.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8554.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28315.png

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

Summary

../../_images/fig_times15010.png

(a) Computation time