mp-560944/Cs4BaP6O18/harm

Harmonic properties

../../_images/fig_bandos_pr7606.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10688.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7606.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27369.png

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

Summary

../../_images/fig_times13454.png

(a) Computation time