mp-560173/KAlSiO4/harm

Harmonic properties

../../_images/fig_bandos_pr7772.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10911.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7772.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27535.png

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

Summary

../../_images/fig_times13716.png

(a) Computation time