mp-4867-2/CaAl4O7/harm

Equation of state

../../_images/fig_bm5095.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10159.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14101.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10159.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29911.png

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

Summary

../../_images/fig_times17604.png

(a) Computation time