mp-17694/Ca5Al6O14/harm

Harmonic properties

../../_images/fig_bandos_pr13980.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18360.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13980.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213608.png

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

Summary

../../_images/fig_times23408.png

(a) Computation time