mp-561507/Ca4Al6O13/harm

Harmonic properties

../../_images/fig_bandos_pr7409.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10442.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7409.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27173.png

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

Summary

../../_images/fig_times13134.png

(a) Computation time