mp-1019586/CaAl2SiO6/harm

Harmonic properties

../../_images/fig_bandos_pr64.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos68.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo64.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc263.png

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

Summary

../../_images/fig_times106.png

(a) Computation time